TY  - CONF
AU  - Erić, Slavica
AU  - Hendricks, Charline
AU  - Zloh, Mire
PY  - 2023
UR  - https://farfar.pharmacy.bg.ac.rs/handle/123456789/5012
AB  - Multiple sclerosis (MS) is a chronic inflammatory demyelinating and neurodegenerative disease, which treatment requires better understanding of underlying pathological processes. Epigenetic alterations as to some extent reversible processes might serve as another target for the therapy of MS for the aim of reprogramming inherited, environ-mentally initiated or by developing processes of MS influenced genotype and fenotype.
Cannabis sativa (CS) has been experimentally proven for positive outputs in treatment of MS, not just in elevating symptoms, but stopping the progress of disease. However, incidences of healing might focus further attention of wider impact of numerous constituents of CS that might play various roles in whole processes of possible healing, including epigenetic modulation. There are the proofs however that epigenetic changes are involved at certain stages of MS.
In this work, the potential of CS for treatment of altered epigenetic mechanisms involved in MS was investigated using network pharmacology methods. Constituents of CS were collected from literature, classified in few classes: cannabinoids, terpenoids, flavonoids, stilbenoids and alkaloids. Epigenetic targets (37) were chosen as overlap of predicted epigenetic targets for CS constituents by SwissTargetPrediction and EpigeneticTargetPro-filer, as well as epigenetic targets involved in MS obtained from GeneCArds and DisGeNet data bases. The relevance of chosen targets is supported in literature, as asscosiated with various processes of MS.
Network of CS constituents and chosen targets was mapped and analyzed by Cytoscape 3.9.1. Among the network consisted of 71 nodes and 266 edges, 266 interactions between CS constituents and epigenetic targets were indicated. The degree analysis of the obtained netwok was performed from the aspect of particular compound for possible targets and particular target for possible compounds interactions. Predictions of compunds and targets interactions are based on molecular similarity, therefore it remains to be further explored are those possible interactions associated with agonistic or antagonistic effects of the compounds. Promising results regarding possible interactions of CS constituents on epigenetic level of MS processes might be helpful for consideration of the therapy by this medical plant at various stages of MS development, taking into account other possible interactions with targets out of epigenetic landscape, associated with MS as well.
PB  - International Association of Physical Chemists
C3  - 10th IAPC Meeting Tenth World Conference on Physico-Chemical Methods in Drug Discovery & Sixth World Conference on ADMET and DMPK Belgrade, Serbia, September 4-6
T1  - Computational study of interactions of Cannabis Sativa constituents with potential epigenetic targets involved in processes of multiple sclerosis
SP  - 44
EP  - 44
UR  - https://hdl.handle.net/21.15107/rcub_farfar_5012
ER  - 

@conference{
author = "Erić, Slavica and Hendricks, Charline and Zloh, Mire",
year = "2023",
abstract = "Multiple sclerosis (MS) is a chronic inflammatory demyelinating and neurodegenerative disease, which treatment requires better understanding of underlying pathological processes. Epigenetic alterations as to some extent reversible processes might serve as another target for the therapy of MS for the aim of reprogramming inherited, environ-mentally initiated or by developing processes of MS influenced genotype and fenotype.
Cannabis sativa (CS) has been experimentally proven for positive outputs in treatment of MS, not just in elevating symptoms, but stopping the progress of disease. However, incidences of healing might focus further attention of wider impact of numerous constituents of CS that might play various roles in whole processes of possible healing, including epigenetic modulation. There are the proofs however that epigenetic changes are involved at certain stages of MS.
In this work, the potential of CS for treatment of altered epigenetic mechanisms involved in MS was investigated using network pharmacology methods. Constituents of CS were collected from literature, classified in few classes: cannabinoids, terpenoids, flavonoids, stilbenoids and alkaloids. Epigenetic targets (37) were chosen as overlap of predicted epigenetic targets for CS constituents by SwissTargetPrediction and EpigeneticTargetPro-filer, as well as epigenetic targets involved in MS obtained from GeneCArds and DisGeNet data bases. The relevance of chosen targets is supported in literature, as asscosiated with various processes of MS.
Network of CS constituents and chosen targets was mapped and analyzed by Cytoscape 3.9.1. Among the network consisted of 71 nodes and 266 edges, 266 interactions between CS constituents and epigenetic targets were indicated. The degree analysis of the obtained netwok was performed from the aspect of particular compound for possible targets and particular target for possible compounds interactions. Predictions of compunds and targets interactions are based on molecular similarity, therefore it remains to be further explored are those possible interactions associated with agonistic or antagonistic effects of the compounds. Promising results regarding possible interactions of CS constituents on epigenetic level of MS processes might be helpful for consideration of the therapy by this medical plant at various stages of MS development, taking into account other possible interactions with targets out of epigenetic landscape, associated with MS as well.",
publisher = "International Association of Physical Chemists",
journal = "10th IAPC Meeting Tenth World Conference on Physico-Chemical Methods in Drug Discovery & Sixth World Conference on ADMET and DMPK Belgrade, Serbia, September 4-6",
title = "Computational study of interactions of Cannabis Sativa constituents with potential epigenetic targets involved in processes of multiple sclerosis",
pages = "44-44",
url = "https://hdl.handle.net/21.15107/rcub_farfar_5012"
}

Erić, S., Hendricks, C.,& Zloh, M.. (2023). Computational study of interactions of Cannabis Sativa constituents with potential epigenetic targets involved in processes of multiple sclerosis. in 10th IAPC Meeting Tenth World Conference on Physico-Chemical Methods in Drug Discovery & Sixth World Conference on ADMET and DMPK Belgrade, Serbia, September 4-6
International Association of Physical Chemists., 44-44.
https://hdl.handle.net/21.15107/rcub_farfar_5012

Erić S, Hendricks C, Zloh M. Computational study of interactions of Cannabis Sativa constituents with potential epigenetic targets involved in processes of multiple sclerosis. in 10th IAPC Meeting Tenth World Conference on Physico-Chemical Methods in Drug Discovery & Sixth World Conference on ADMET and DMPK Belgrade, Serbia, September 4-6. 2023;:44-44.
https://hdl.handle.net/21.15107/rcub_farfar_5012 .

Erić, Slavica, Hendricks, Charline, Zloh, Mire, "Computational study of interactions of Cannabis Sativa constituents with potential epigenetic targets involved in processes of multiple sclerosis" in 10th IAPC Meeting Tenth World Conference on Physico-Chemical Methods in Drug Discovery & Sixth World Conference on ADMET and DMPK Belgrade, Serbia, September 4-6 (2023):44-44,
https://hdl.handle.net/21.15107/rcub_farfar_5012 .

TY  - CONF
AU  - Erić, Slavica
AU  - Vasilić, Đorđe
AU  - Ilić, Katarina
AU  - Zloh, Mire
PY  - 2023
UR  - https://farfar.pharmacy.bg.ac.rs/handle/123456789/5011
AB  - The effects of Satureja Montana (SM) on retroviruses such as HIV-1 and SARS-CoV2, have been recorded in literature. Water-soluble phenols are confered as associated with inhibition of reverse transcriptases, whilst the potential oil constituents in treating viremias remains to be further explored. Investigation of some other Satureja spp. essential oils on HIV-1 and SARS-CoV2 viruses in vitro showed moderate inhibitory effects on its development. 
Screening of SM essential oil constituents on various targets was performed by SwissTarget Prediction program. Among 34 constituents in data set, 17 constituents showed certain probability of interaction with targets: 1-octen-3-ol, 2-hexenal, α-phellandrene, α-copaene, α-pinene, α-terpinene, α-terpinolene, α-tujene, aromadendren, β-myrcene, β-pinene, borneol, cis-ocimene, δ-cadinene, eugenol methylethar and γ-terpinene. Predicted interactions with targets include adenosine receptors 1, 2, and 3, as part of adenosine signaling, which modulation can help in adaptation and reduced damage due to cytokine storm associated with severe acute respiratory syndrome of corona virus type 2 (SARS CoV2). Accordingly, enhancing cellular ATP level can be benefitial for strengthening innate immune response against the virus. Regarding other targets predicted for interaction, possible following underlaying processes are included in effects of SM oil-soluble constituents: gland stimulation, transport enhancing, conjugation and subsequent elimination of foreign agents, hormone metabolism, up-regulation of host IER1α endoplasmatic reticulum stress response and interferon sygnaling pathways, transcription alterations, inhibition of cell proliferation, stabilization of DNA folding. The possible modulation of predicted CXC motif chemokine receptor type 3 (CXCR3) indicates possible role of SM constituents on T cell trafficking and function in identifying and destroying virus-infected cells. Recent findings provide the more detailed information about role of predicted carboanhidrase in biosynthesis processes, apart from known pH modulation, by equilibrating the reaction between three simple but essential chemical species: CO2, bicarbonate, and protons. Synergistic action of medical plants constituents, as shown in case of SM, represent a sort of engineering, whilst detailed elucidation of particular molecular mechanisms involved in processes can help in precise indication, monitoring of pharmacological effects and improved application of possible therapy.
PB  - International Association of Physical Chemists
C3  - 10th IAPC Meeting Tenth World Conference on Physico-Chemical Methods in Drug Discovery & Sixth World Conference on ADMET and DMPK Belgrade, Serbia, September 4-6
T1  - Investigation of molecular mechanism of action of Satureja Montana essential oil constituents related to effects on viremias
SP  - 43
EP  - 43
UR  - https://hdl.handle.net/21.15107/rcub_farfar_5011
ER  - 

@conference{
author = "Erić, Slavica and Vasilić, Đorđe and Ilić, Katarina and Zloh, Mire",
year = "2023",
abstract = "The effects of Satureja Montana (SM) on retroviruses such as HIV-1 and SARS-CoV2, have been recorded in literature. Water-soluble phenols are confered as associated with inhibition of reverse transcriptases, whilst the potential oil constituents in treating viremias remains to be further explored. Investigation of some other Satureja spp. essential oils on HIV-1 and SARS-CoV2 viruses in vitro showed moderate inhibitory effects on its development. 
Screening of SM essential oil constituents on various targets was performed by SwissTarget Prediction program. Among 34 constituents in data set, 17 constituents showed certain probability of interaction with targets: 1-octen-3-ol, 2-hexenal, α-phellandrene, α-copaene, α-pinene, α-terpinene, α-terpinolene, α-tujene, aromadendren, β-myrcene, β-pinene, borneol, cis-ocimene, δ-cadinene, eugenol methylethar and γ-terpinene. Predicted interactions with targets include adenosine receptors 1, 2, and 3, as part of adenosine signaling, which modulation can help in adaptation and reduced damage due to cytokine storm associated with severe acute respiratory syndrome of corona virus type 2 (SARS CoV2). Accordingly, enhancing cellular ATP level can be benefitial for strengthening innate immune response against the virus. Regarding other targets predicted for interaction, possible following underlaying processes are included in effects of SM oil-soluble constituents: gland stimulation, transport enhancing, conjugation and subsequent elimination of foreign agents, hormone metabolism, up-regulation of host IER1α endoplasmatic reticulum stress response and interferon sygnaling pathways, transcription alterations, inhibition of cell proliferation, stabilization of DNA folding. The possible modulation of predicted CXC motif chemokine receptor type 3 (CXCR3) indicates possible role of SM constituents on T cell trafficking and function in identifying and destroying virus-infected cells. Recent findings provide the more detailed information about role of predicted carboanhidrase in biosynthesis processes, apart from known pH modulation, by equilibrating the reaction between three simple but essential chemical species: CO2, bicarbonate, and protons. Synergistic action of medical plants constituents, as shown in case of SM, represent a sort of engineering, whilst detailed elucidation of particular molecular mechanisms involved in processes can help in precise indication, monitoring of pharmacological effects and improved application of possible therapy.",
publisher = "International Association of Physical Chemists",
journal = "10th IAPC Meeting Tenth World Conference on Physico-Chemical Methods in Drug Discovery & Sixth World Conference on ADMET and DMPK Belgrade, Serbia, September 4-6",
title = "Investigation of molecular mechanism of action of Satureja Montana essential oil constituents related to effects on viremias",
pages = "43-43",
url = "https://hdl.handle.net/21.15107/rcub_farfar_5011"
}

Erić, S., Vasilić, Đ., Ilić, K.,& Zloh, M.. (2023). Investigation of molecular mechanism of action of Satureja Montana essential oil constituents related to effects on viremias. in 10th IAPC Meeting Tenth World Conference on Physico-Chemical Methods in Drug Discovery & Sixth World Conference on ADMET and DMPK Belgrade, Serbia, September 4-6
International Association of Physical Chemists., 43-43.
https://hdl.handle.net/21.15107/rcub_farfar_5011

Erić S, Vasilić Đ, Ilić K, Zloh M. Investigation of molecular mechanism of action of Satureja Montana essential oil constituents related to effects on viremias. in 10th IAPC Meeting Tenth World Conference on Physico-Chemical Methods in Drug Discovery & Sixth World Conference on ADMET and DMPK Belgrade, Serbia, September 4-6. 2023;:43-43.
https://hdl.handle.net/21.15107/rcub_farfar_5011 .

Erić, Slavica, Vasilić, Đorđe, Ilić, Katarina, Zloh, Mire, "Investigation of molecular mechanism of action of Satureja Montana essential oil constituents related to effects on viremias" in 10th IAPC Meeting Tenth World Conference on Physico-Chemical Methods in Drug Discovery & Sixth World Conference on ADMET and DMPK Belgrade, Serbia, September 4-6 (2023):43-43,
https://hdl.handle.net/21.15107/rcub_farfar_5011 .

TY  - CONF
AU  - Erić, Slavica
AU  - Jović, Milena
AU  - Zloh, Mire
PY  - 2023
UR  - https://farfar.pharmacy.bg.ac.rs/handle/123456789/5009
AB  - Echinacea spp. have long history of use, dating from American natives. Among ten, three species (Echinacea purpurea (L.), Echinacea pallida (Nutt.) and Echinacea angustifolia (DC.)), are the most used, alone or in mixes, for treatment of various conditions, such are infections, cancers etc. Recently, it was shown that Echinacea spp. are effective in treatment of COVID 19, inhibiting progress of SARS CoV2 development. Due to availability of structures of certain number of chemical constituents of Echinacea spp. and 3D structures of possible targets included in processes of interaction, elucidation of its molecular mechanisms of action was performed by computational methods.
Three approaches for evaluation of molecular mechanisms of Echinacea spp. constituents (24 from Echinacea purpurea and 10 from other Echinacea spp.) for possible treatment of recent COVID 19 pandemia are presented. First, docking studies of Echinacea spp. constituents (34) were performed on three targets, according to literature as the most important for SARS CoV2 virus spread and development: SARS CoV2 spike protein and angiotensin converting enzyme (ACE2) receptor responsible for virus entry, as well as SARS-CoV-2 metalloproteinase Mpro as the most responsible in mediation of viral transcription and replication. Second, physicochemical properties and pharmacokinetic-related characterization (Lipinksi Rule of five) of Echinacea spp. constituents in conformation with minimum energy, were performed by Data Warrior program. Results show that 4/34 compounds have negative values of log P (hydrophilic), 6/34 showed negative results regarding selection by Rule of five, among which 5 significantly differ in H-bonding capacity, which indicates different properties for oral absorption and distribution within the organism, as well as mode of action. Drug likeness, calculated for fragments of 34 constituents, is scattered within 15 units of difference. Third, the probability of interaction of Echinacea spp. constituents with targets was estimated by use of SwissTarget Prediction program, based on query molecule showing activity on certain class of targets. Results showed that cannabinoid receptors (CNR) 1 and 2 (17 and 16 units) and peroxisome proliferatoractivated receptor gamma (PPARγ) (15 units) are the most preferable targets for interactions. Possible molecular mechanisms involved in evidented pharmacological records in treatment of COVID 19 by Ehinacea spp. were elucidated with regard of results of all three methods.
PB  - International Association of Physical Chemists
C3  - 10th IAPC Meeting Tenth World Conference on Physico-Chemical Methods in Drug Discovery & Sixth World Conference on ADMET and DMPK Belgrade, Serbia, September 4-6
T1  - Elucidation of molecular mechanisms of activity of Echinacea spp. constituents for possible treatment of COVID 19 by computer-aided methods
SP  - 33
EP  - 33
UR  - https://hdl.handle.net/21.15107/rcub_farfar_5009
ER  - 

@conference{
author = "Erić, Slavica and Jović, Milena and Zloh, Mire",
year = "2023",
abstract = "Echinacea spp. have long history of use, dating from American natives. Among ten, three species (Echinacea purpurea (L.), Echinacea pallida (Nutt.) and Echinacea angustifolia (DC.)), are the most used, alone or in mixes, for treatment of various conditions, such are infections, cancers etc. Recently, it was shown that Echinacea spp. are effective in treatment of COVID 19, inhibiting progress of SARS CoV2 development. Due to availability of structures of certain number of chemical constituents of Echinacea spp. and 3D structures of possible targets included in processes of interaction, elucidation of its molecular mechanisms of action was performed by computational methods.
Three approaches for evaluation of molecular mechanisms of Echinacea spp. constituents (24 from Echinacea purpurea and 10 from other Echinacea spp.) for possible treatment of recent COVID 19 pandemia are presented. First, docking studies of Echinacea spp. constituents (34) were performed on three targets, according to literature as the most important for SARS CoV2 virus spread and development: SARS CoV2 spike protein and angiotensin converting enzyme (ACE2) receptor responsible for virus entry, as well as SARS-CoV-2 metalloproteinase Mpro as the most responsible in mediation of viral transcription and replication. Second, physicochemical properties and pharmacokinetic-related characterization (Lipinksi Rule of five) of Echinacea spp. constituents in conformation with minimum energy, were performed by Data Warrior program. Results show that 4/34 compounds have negative values of log P (hydrophilic), 6/34 showed negative results regarding selection by Rule of five, among which 5 significantly differ in H-bonding capacity, which indicates different properties for oral absorption and distribution within the organism, as well as mode of action. Drug likeness, calculated for fragments of 34 constituents, is scattered within 15 units of difference. Third, the probability of interaction of Echinacea spp. constituents with targets was estimated by use of SwissTarget Prediction program, based on query molecule showing activity on certain class of targets. Results showed that cannabinoid receptors (CNR) 1 and 2 (17 and 16 units) and peroxisome proliferatoractivated receptor gamma (PPARγ) (15 units) are the most preferable targets for interactions. Possible molecular mechanisms involved in evidented pharmacological records in treatment of COVID 19 by Ehinacea spp. were elucidated with regard of results of all three methods.",
publisher = "International Association of Physical Chemists",
journal = "10th IAPC Meeting Tenth World Conference on Physico-Chemical Methods in Drug Discovery & Sixth World Conference on ADMET and DMPK Belgrade, Serbia, September 4-6",
title = "Elucidation of molecular mechanisms of activity of Echinacea spp. constituents for possible treatment of COVID 19 by computer-aided methods",
pages = "33-33",
url = "https://hdl.handle.net/21.15107/rcub_farfar_5009"
}

Erić, S., Jović, M.,& Zloh, M.. (2023). Elucidation of molecular mechanisms of activity of Echinacea spp. constituents for possible treatment of COVID 19 by computer-aided methods. in 10th IAPC Meeting Tenth World Conference on Physico-Chemical Methods in Drug Discovery & Sixth World Conference on ADMET and DMPK Belgrade, Serbia, September 4-6
International Association of Physical Chemists., 33-33.
https://hdl.handle.net/21.15107/rcub_farfar_5009

Erić S, Jović M, Zloh M. Elucidation of molecular mechanisms of activity of Echinacea spp. constituents for possible treatment of COVID 19 by computer-aided methods. in 10th IAPC Meeting Tenth World Conference on Physico-Chemical Methods in Drug Discovery & Sixth World Conference on ADMET and DMPK Belgrade, Serbia, September 4-6. 2023;:33-33.
https://hdl.handle.net/21.15107/rcub_farfar_5009 .

Erić, Slavica, Jović, Milena, Zloh, Mire, "Elucidation of molecular mechanisms of activity of Echinacea spp. constituents for possible treatment of COVID 19 by computer-aided methods" in 10th IAPC Meeting Tenth World Conference on Physico-Chemical Methods in Drug Discovery & Sixth World Conference on ADMET and DMPK Belgrade, Serbia, September 4-6 (2023):33-33,
https://hdl.handle.net/21.15107/rcub_farfar_5009 .

TY  - CONF
AU  - Vasilić, Đorđe
AU  - Erić, Slavica
PY  - 2022
UR  - https://farfar.pharmacy.bg.ac.rs/handle/123456789/4593
AB  - Constituents of essential oil of Satureja Montana (SM) were investigated in aim of
elucidation of potential activities on viruses that can be transcribed in genetic material, such
are SARS CoV 2 and HIV. Chemical structures of constituents (34) of the SM essential oil were
built and geometry optimized using ChemDraw ultra 8.0 and Chem3D Pro 8.0 programs.
Prediction of potential interactions for each constituents with large number of targets was
performed by SwissTargetPrediction program. Results indicate that constituents, with certain
level of probability, can be involved in interactions with some targets significant for antiviral
activity, in direct or indirect mode, such are adenosine receptors type 1, UDP-
glukuronosyltransferases, receptor-dependent transport channels, peroxisome-proliferator
activated receptor alpha, GLI 2, as well as some other targets. Since in this work just
constituents of SM essential oil were investigated, further studies should be directed towards
investigation of full content of SM, in various solvents, for elucidation of mechanisms of
action of this plant in therapy of viremias, presumably for supposed inhibition of
transcription of viruses.
AB  - Konstituenti esencijalnog ulja Satureja Montana (SM) ispitivani su u cilju razjašnjenja
njihovog potencijalnog delovanja na viruse koji se mogu inkorporirati u genetski materijal,
kao što su SARS CoV 2 i HIV. Hemijske strukture konstituenata (34) esencijalnog ulja SM su
prikazane i optimizovane korišćenjem programa ChemDraw ultra 8.0 i Chem3D Pro 8.0.
Predviđanje potencijalnih interakcija za svaki konstituent sa velikim brojem bioloških
targeta izvršeno je u programu SwissTargetPrediction. Rezultati ukazuju na to da
konstituenti, sa odgovarajućom predviđenom verovatnoćom, stupaju u interakcije sa
određenim targetima koji mogu biti od značaja za dejstvo na viruse na posredan ili
neposredan način, od kojih su najznačajniji adenozinski receptor tipa 1, UDP-glukuronozil
transferaza, receptor-zavisni transportni kanali, alfa receptor aktiviran proliferatorom
peroksizoma, GLI 2, kao i neki drugi targeti. S obzirom da su u ovom radu ispitivani samo
konstitenti esencijalnog ulja SM, potrebno je izvršiti dodatne studije konstituenata ukupnog
sadržaja SM, u različitim rastvaračima, radi sagledavanja potencijala ove lekovite biljke u
terapiji viremija, pre svega pretpostavljenoj inhibiciji transkripcije virusa.
PB  - Savez farmaceutskih udruženja Srbije (SFUS)
C3  - Arhiv za farmaciju
T1  - Screening of constituents of the essential oil of Satureja montana in the potential treatment of COVID 19 using computational methods
T1  - Skrining konstituenata etarskog ulja Satureja montana u potencijalnom lečenju COVID 19 primenom kompjuterskih metoda
VL  - 72
IS  - 4 suplement
SP  - S518
EP  - S519
UR  - https://hdl.handle.net/21.15107/rcub_farfar_4593
ER  - 

@conference{
author = "Vasilić, Đorđe and Erić, Slavica",
year = "2022",
abstract = "Constituents of essential oil of Satureja Montana (SM) were investigated in aim of
elucidation of potential activities on viruses that can be transcribed in genetic material, such
are SARS CoV 2 and HIV. Chemical structures of constituents (34) of the SM essential oil were
built and geometry optimized using ChemDraw ultra 8.0 and Chem3D Pro 8.0 programs.
Prediction of potential interactions for each constituents with large number of targets was
performed by SwissTargetPrediction program. Results indicate that constituents, with certain
level of probability, can be involved in interactions with some targets significant for antiviral
activity, in direct or indirect mode, such are adenosine receptors type 1, UDP-
glukuronosyltransferases, receptor-dependent transport channels, peroxisome-proliferator
activated receptor alpha, GLI 2, as well as some other targets. Since in this work just
constituents of SM essential oil were investigated, further studies should be directed towards
investigation of full content of SM, in various solvents, for elucidation of mechanisms of
action of this plant in therapy of viremias, presumably for supposed inhibition of
transcription of viruses., Konstituenti esencijalnog ulja Satureja Montana (SM) ispitivani su u cilju razjašnjenja
njihovog potencijalnog delovanja na viruse koji se mogu inkorporirati u genetski materijal,
kao što su SARS CoV 2 i HIV. Hemijske strukture konstituenata (34) esencijalnog ulja SM su
prikazane i optimizovane korišćenjem programa ChemDraw ultra 8.0 i Chem3D Pro 8.0.
Predviđanje potencijalnih interakcija za svaki konstituent sa velikim brojem bioloških
targeta izvršeno je u programu SwissTargetPrediction. Rezultati ukazuju na to da
konstituenti, sa odgovarajućom predviđenom verovatnoćom, stupaju u interakcije sa
određenim targetima koji mogu biti od značaja za dejstvo na viruse na posredan ili
neposredan način, od kojih su najznačajniji adenozinski receptor tipa 1, UDP-glukuronozil
transferaza, receptor-zavisni transportni kanali, alfa receptor aktiviran proliferatorom
peroksizoma, GLI 2, kao i neki drugi targeti. S obzirom da su u ovom radu ispitivani samo
konstitenti esencijalnog ulja SM, potrebno je izvršiti dodatne studije konstituenata ukupnog
sadržaja SM, u različitim rastvaračima, radi sagledavanja potencijala ove lekovite biljke u
terapiji viremija, pre svega pretpostavljenoj inhibiciji transkripcije virusa.",
publisher = "Savez farmaceutskih udruženja Srbije (SFUS)",
journal = "Arhiv za farmaciju",
title = "Screening of constituents of the essential oil of Satureja montana in the potential treatment of COVID 19 using computational methods, Skrining konstituenata etarskog ulja Satureja montana u potencijalnom lečenju COVID 19 primenom kompjuterskih metoda",
volume = "72",
number = "4 suplement",
pages = "S518-S519",
url = "https://hdl.handle.net/21.15107/rcub_farfar_4593"
}

Vasilić, Đ.,& Erić, S.. (2022). Screening of constituents of the essential oil of Satureja montana in the potential treatment of COVID 19 using computational methods. in Arhiv za farmaciju
Savez farmaceutskih udruženja Srbije (SFUS)., 72(4 suplement), S518-S519.
https://hdl.handle.net/21.15107/rcub_farfar_4593

Vasilić Đ, Erić S. Screening of constituents of the essential oil of Satureja montana in the potential treatment of COVID 19 using computational methods. in Arhiv za farmaciju. 2022;72(4 suplement):S518-S519.
https://hdl.handle.net/21.15107/rcub_farfar_4593 .

Vasilić, Đorđe, Erić, Slavica, "Screening of constituents of the essential oil of Satureja montana in the potential treatment of COVID 19 using computational methods" in Arhiv za farmaciju, 72, no. 4 suplement (2022):S518-S519,
https://hdl.handle.net/21.15107/rcub_farfar_4593 .

TY  - CONF
AU  - Vukadinović, Aleksandar
AU  - Knežević, Nikola
AU  - Janković, Drina
AU  - Radović, Magdalena
AU  - Perić, Marko
AU  - Mirković, Marija
AU  - Milanović, Zorana
AU  - Stanković, Dragana
AU  - Vranješ‐Đurić, Sanja
AU  - Prijović, Željko
AU  - Erić, Slavica
PY  - 2022
UR  - https://farfar.pharmacy.bg.ac.rs/handle/123456789/4594
AB  - Radioisotopes such as 90 Y that emit beta-particles are well known to be suitable for
use in tumor therapy. In addition, the delivery of a variety of therapeutics using
nanoparticles has become a large field of research in recent years. This study examined the
biological behavior of three different micro- and nanoparticle formulations that carry the
therapeutic 90 Y radioisotope. The first formulation was 90 Y-labeled citrate-coated
superparamagnetic iron-oxide nanoparticles ( 90 Y-CA-SPIONs), the second was mesoporous
silica-coated superparamagnetic iron-oxide nanoparticles ( 90 Y-Mag-MSN), and third
formulation was 90 Y-labelled albumin microspheres ( 90 Y-AMS). All three formulations are
shown to be stable over the relevant period of radioisotope decay. The sizes of particles were
22nm, 386nm, and 38μm for 90 Y-CA-SPIONs, 90 Y-Mag-MSN, and 90 Y-AMS, respectively. The
biodistribution studies were done using tumor-bearing BALB/c mice. The results showed
that, after the i.v. injection, the biodistribution was dependent on particle sizes. Thus,
smaller particles (90 Y-CA-SPIONs and 90 Y-Mag-MSN) were taken up mainly by the liver and
spleen (>90%ID), and larger particles (90Y-AMS) were taken up entirely by the lungs. None of
the formulations had a tumor uptake of more than 1%ID. After the direct intratumoral
injection, all three formulations have shown to be stable, and radioactivity remained only in
tumors during the four days of follow-up. This study confirms the delivery of nanoparticles
to solid tumors after i.v. injection is a challenge due to the low uptake by tumor tissue.
Nevertheless, all three examined materials have shown to be suitable for a direct
intratumoral application, and 90 Y-AMS is suitable for radioembolization (SIRT) procedures.
AB  - Radioizotopi, kao što je 90 Y, koji emituju beta-čestice su pogodni za upotrebu u terapiji
tumora. Pored toga, isporuka terapeutika pomoću nanočestica predstavlja poslednjih godina
veliko polje istraživanja. U ovoj studiji je ispitivano biološko ponašanje tri različite
formulacije mikro- i nanočestica obeleženih terapeutskim radioizotopom 90 Y. Prvu
formulaciju su činile 90 Y-obeležene su perparamagnetne nanočestice gvožđe-oksida obložene
citratom (90 Y-CA-SPIONs), druga je bila superparamagnetna nanočestica gvožđe-oksida
obložena mezoporoznom silikom (90 Y-Mag-MSN), a treća formulacija je bila 90 Y-obeležena
albuminska mikrosfera ( 90 Y-AMS). Pokazalo se da su sve tri formulacije stabilne tokom
perioda poluraspada radioizotopa. Veličine čestica bile su 22 nm, 386 nm i 38 μm za 90 Y-CA-
SPION, 90 Y-Mag-MSN i 90 Y-AMS, respektivno. Studije biodistribucije su urađene korišćenjem
BALB/c miševa sa tumorskim ksenograftima. Rezultati su pokazali da, nakon i.v. injekcije,
biodistribucija radioobeleženih čestica zavisi od njihove veličine. Prema tome, manje čestice
( 90 Y-CA-SPIONs i 90 Y-Mag-MSN) se uglavnom nakupljaju u jetri i slezini (>90%ID), a veće
( 90 Y-AMS) u plućima. Nakupljanje čestica u tumorima je bilo manje od 1%ID. Posle direktne
lokalne intratumoralne injekcije, sve tri vrste radioobeleženih čestica su pokazale visoku
stabilnost, tako da se radioaktivnost zadržala isključivo u tumorskom tkivu tokom četiri dana
praćenja. Ova studija potvrđuje da je nakupljanje nanočestica u solidnim tumorima nakon i.v.
injekcije izazov zbog malog preuzimanja od strane tumorskog tkiva. Ipak, sve tri ispitivane
vrste čestica su se pokazale pogodnim za direktnu lokalnu intratumoralnu primenu, a 90 Y-
AMS je pogodan i za terapiju radioembolizacijom (SIRT).
PB  - Savez farmaceutskih udruženja Srbije (SFUS)
C3  - Arhiv za farmaciju
T1  - Biological behaviour of 90Y-labeled micro- and nanoparticles in tumor-bearing mice
T1  - Biološko ponašanje 90Y‐obeleženih mikro‐ i nanočestica kod miševa sa tumorskim ksenograftima
VL  - 72
IS  - 4 suplement
SP  - S522
EP  - S523
UR  - https://hdl.handle.net/21.15107/rcub_farfar_4594
ER  - 

@conference{
author = "Vukadinović, Aleksandar and Knežević, Nikola and Janković, Drina and Radović, Magdalena and Perić, Marko and Mirković, Marija and Milanović, Zorana and Stanković, Dragana and Vranješ‐Đurić, Sanja and Prijović, Željko and Erić, Slavica",
year = "2022",
abstract = "Radioisotopes such as 90 Y that emit beta-particles are well known to be suitable for
use in tumor therapy. In addition, the delivery of a variety of therapeutics using
nanoparticles has become a large field of research in recent years. This study examined the
biological behavior of three different micro- and nanoparticle formulations that carry the
therapeutic 90 Y radioisotope. The first formulation was 90 Y-labeled citrate-coated
superparamagnetic iron-oxide nanoparticles ( 90 Y-CA-SPIONs), the second was mesoporous
silica-coated superparamagnetic iron-oxide nanoparticles ( 90 Y-Mag-MSN), and third
formulation was 90 Y-labelled albumin microspheres ( 90 Y-AMS). All three formulations are
shown to be stable over the relevant period of radioisotope decay. The sizes of particles were
22nm, 386nm, and 38μm for 90 Y-CA-SPIONs, 90 Y-Mag-MSN, and 90 Y-AMS, respectively. The
biodistribution studies were done using tumor-bearing BALB/c mice. The results showed
that, after the i.v. injection, the biodistribution was dependent on particle sizes. Thus,
smaller particles (90 Y-CA-SPIONs and 90 Y-Mag-MSN) were taken up mainly by the liver and
spleen (>90%ID), and larger particles (90Y-AMS) were taken up entirely by the lungs. None of
the formulations had a tumor uptake of more than 1%ID. After the direct intratumoral
injection, all three formulations have shown to be stable, and radioactivity remained only in
tumors during the four days of follow-up. This study confirms the delivery of nanoparticles
to solid tumors after i.v. injection is a challenge due to the low uptake by tumor tissue.
Nevertheless, all three examined materials have shown to be suitable for a direct
intratumoral application, and 90 Y-AMS is suitable for radioembolization (SIRT) procedures., Radioizotopi, kao što je 90 Y, koji emituju beta-čestice su pogodni za upotrebu u terapiji
tumora. Pored toga, isporuka terapeutika pomoću nanočestica predstavlja poslednjih godina
veliko polje istraživanja. U ovoj studiji je ispitivano biološko ponašanje tri različite
formulacije mikro- i nanočestica obeleženih terapeutskim radioizotopom 90 Y. Prvu
formulaciju su činile 90 Y-obeležene su perparamagnetne nanočestice gvožđe-oksida obložene
citratom (90 Y-CA-SPIONs), druga je bila superparamagnetna nanočestica gvožđe-oksida
obložena mezoporoznom silikom (90 Y-Mag-MSN), a treća formulacija je bila 90 Y-obeležena
albuminska mikrosfera ( 90 Y-AMS). Pokazalo se da su sve tri formulacije stabilne tokom
perioda poluraspada radioizotopa. Veličine čestica bile su 22 nm, 386 nm i 38 μm za 90 Y-CA-
SPION, 90 Y-Mag-MSN i 90 Y-AMS, respektivno. Studije biodistribucije su urađene korišćenjem
BALB/c miševa sa tumorskim ksenograftima. Rezultati su pokazali da, nakon i.v. injekcije,
biodistribucija radioobeleženih čestica zavisi od njihove veličine. Prema tome, manje čestice
( 90 Y-CA-SPIONs i 90 Y-Mag-MSN) se uglavnom nakupljaju u jetri i slezini (>90%ID), a veće
( 90 Y-AMS) u plućima. Nakupljanje čestica u tumorima je bilo manje od 1%ID. Posle direktne
lokalne intratumoralne injekcije, sve tri vrste radioobeleženih čestica su pokazale visoku
stabilnost, tako da se radioaktivnost zadržala isključivo u tumorskom tkivu tokom četiri dana
praćenja. Ova studija potvrđuje da je nakupljanje nanočestica u solidnim tumorima nakon i.v.
injekcije izazov zbog malog preuzimanja od strane tumorskog tkiva. Ipak, sve tri ispitivane
vrste čestica su se pokazale pogodnim za direktnu lokalnu intratumoralnu primenu, a 90 Y-
AMS je pogodan i za terapiju radioembolizacijom (SIRT).",
publisher = "Savez farmaceutskih udruženja Srbije (SFUS)",
journal = "Arhiv za farmaciju",
title = "Biological behaviour of 90Y-labeled micro- and nanoparticles in tumor-bearing mice, Biološko ponašanje 90Y‐obeleženih mikro‐ i nanočestica kod miševa sa tumorskim ksenograftima",
volume = "72",
number = "4 suplement",
pages = "S522-S523",
url = "https://hdl.handle.net/21.15107/rcub_farfar_4594"
}

Vukadinović, A., Knežević, N., Janković, D., Radović, M., Perić, M., Mirković, M., Milanović, Z., Stanković, D., Vranješ‐Đurić, S., Prijović, Ž.,& Erić, S.. (2022). Biological behaviour of 90Y-labeled micro- and nanoparticles in tumor-bearing mice. in Arhiv za farmaciju
Savez farmaceutskih udruženja Srbije (SFUS)., 72(4 suplement), S522-S523.
https://hdl.handle.net/21.15107/rcub_farfar_4594

Vukadinović A, Knežević N, Janković D, Radović M, Perić M, Mirković M, Milanović Z, Stanković D, Vranješ‐Đurić S, Prijović Ž, Erić S. Biological behaviour of 90Y-labeled micro- and nanoparticles in tumor-bearing mice. in Arhiv za farmaciju. 2022;72(4 suplement):S522-S523.
https://hdl.handle.net/21.15107/rcub_farfar_4594 .

Vukadinović, Aleksandar, Knežević, Nikola, Janković, Drina, Radović, Magdalena, Perić, Marko, Mirković, Marija, Milanović, Zorana, Stanković, Dragana, Vranješ‐Đurić, Sanja, Prijović, Željko, Erić, Slavica, "Biological behaviour of 90Y-labeled micro- and nanoparticles in tumor-bearing mice" in Arhiv za farmaciju, 72, no. 4 suplement (2022):S522-S523,
https://hdl.handle.net/21.15107/rcub_farfar_4594 .

TY  - CONF
AU  - Vasilić, Đorđe
AU  - Erić, Slavica
PY  - 2022
UR  - https://farfar.pharmacy.bg.ac.rs/handle/123456789/4591
AB  - Multiple sclerosis (MS) is a disease in which demyelination, neurodegeneration and
gliosis occur in the central nervous system. Some constituents of Canabis sativa (CS) extracts
are known to have positive effects on symptoms, reduction of progression and healing of MS,
whilst roles of particular constituents in extract are not fully elucidated. Late studies show
565 constituents of CS extracts presented and divided in 11 chemical groups. The aim of this
study is the investigation of physico-chemical parameters of Δ9 -tetrahydrocannabinol
derivatives for further elucidation of their potential effect in treatment of MS. Structures
building and geometry optimization were performed by ChemDraw Ultra 8.0 and Chem3D
Pro 8.0, whilst descriptors were calculated using MarvinSketch and Codessa software. All 15
Δ9 -tetrahydrocannabinol derivatives showed lipophilicity in wide range (logP from 4.71 to
12.01), which indicates specific mechanism of resorption and bioavailability, including
various roles in potential reparation of myelin sheath. Steric parameters indicate wide range
of energies of conformation in specific orientation of ligands and additional factors in
potentially synergistic action of derivatives in distribution between agonistic and
antagonistic action, as well as signalization and modulation of cannabinoid receptors. The
presence of ester group in 8 derivatives of tetrahydrocannabinol implies possible role of acyl
residues in reparation of myelin sheath. Results could serve as basis for further elucidation
of roles of Δ9 -tetrahydrocannabinol derivatives among synergistic engineering of full extract
in potential treatment of MS, which concernes both relieving symptoms and healing MS, for
which certain levels of evidence exist on human models.
AB  - Multipla skleroza (MS) je obolјenje u kome dolazi do demijelinizacije,
neurodegradacije i glioze u centralnom nervnom sistemu. Poznato je da ekstrakt Canabis
sativa (CS) pozitivno utiče na simptome, smanjenje progresije i lečenje MS, pri čemu efekti
pojedinačnih konstituenata u ukupnom dejstvu ekstrakta nisu dovoljno razjašnjeni. U
novijim istraživanjima, prikazano je ukupno 565 konstituenata ekstrakta CS, svrstanih u 11
hemijskih grupa. Cilј ovog rada je proučavanje fizičko-hemijskih parametara derivata Δ9 -
tetrahidrokanabinola u svrhu daljeg razjašnjavanja njihovog potencijalnog efekta u terapiji
MS. Prikazivanje i geometrijska optimizacija struktura izvršeni su upotrebom programa
ChemDraw Ultra 8.0 i Chem3D Pro 8.0, dok su molekluski deskriptori izračunati korišćenjem
programa MarvinSketch i Codessa. Svih 15 derivata Δ9 -tetrahidrokanabinola je pokazalo
lipofilnost u širem opsegu (logP od 4.71 do 12.01), što ukazuje na specifičnosti u mehanizmu
resorpcije i bioraspoloživosti, ali i različite uloge u potencijalnom obnavljanju mijelinskog
omotača. Sterni parametri ukazuju na širok raspon energija konformacije u specifičnoj
orijentaciji liganada, dodatne faktore u potencijalno sinergističkom dejstvu konstituenata u
raspodeli između agonističkog i antagonističkog dejstva, kao i u ukupnoj signalizaciji i
modulaciji kanabinoidnih receptora. Prisustvo estarske grupe kod 8 derivata
tetrahidrokanabinola ukazuje na mogućnost učešća acil ostatka u obnovi mijelinskog
omotača. Rezultati mogu da posluže kao osnova za dalja razjašnjavanja uloge derivata Δ9 -
tetrahidrokanabinola u okviru sinergističkog delovanja ukupnog ekstrakta u potencijalnoj
terapiji MS, koji se ne zasniva samo na olakšanju simptoma, već i lečenju MS, za koje postoje
različiti nivoi dokaza na humanim modelima.
PB  - Savez farmaceutskih udruženja Srbije (SFUS)
C3  - Arhiv za farmaciju
T1  - Elucidation of the mechanism of action of Δ9-tetrahydrocannabinol derivatives from Cannabis sativa for the potential treatment of multiple sclerosis by computational methods
T1  - Elucidacija mehanizma dejstva derivata Δ9‐tetrahidrokanabinola iz Cannabis sativa u potencijalnom lečenju multiple skleroze primenom kompjuterskih metoda
VL  - 72
IS  - 4 suplement
SP  - S516
EP  - S517
UR  - https://hdl.handle.net/21.15107/rcub_farfar_4591
ER  - 

@conference{
author = "Vasilić, Đorđe and Erić, Slavica",
year = "2022",
abstract = "Multiple sclerosis (MS) is a disease in which demyelination, neurodegeneration and
gliosis occur in the central nervous system. Some constituents of Canabis sativa (CS) extracts
are known to have positive effects on symptoms, reduction of progression and healing of MS,
whilst roles of particular constituents in extract are not fully elucidated. Late studies show
565 constituents of CS extracts presented and divided in 11 chemical groups. The aim of this
study is the investigation of physico-chemical parameters of Δ9 -tetrahydrocannabinol
derivatives for further elucidation of their potential effect in treatment of MS. Structures
building and geometry optimization were performed by ChemDraw Ultra 8.0 and Chem3D
Pro 8.0, whilst descriptors were calculated using MarvinSketch and Codessa software. All 15
Δ9 -tetrahydrocannabinol derivatives showed lipophilicity in wide range (logP from 4.71 to
12.01), which indicates specific mechanism of resorption and bioavailability, including
various roles in potential reparation of myelin sheath. Steric parameters indicate wide range
of energies of conformation in specific orientation of ligands and additional factors in
potentially synergistic action of derivatives in distribution between agonistic and
antagonistic action, as well as signalization and modulation of cannabinoid receptors. The
presence of ester group in 8 derivatives of tetrahydrocannabinol implies possible role of acyl
residues in reparation of myelin sheath. Results could serve as basis for further elucidation
of roles of Δ9 -tetrahydrocannabinol derivatives among synergistic engineering of full extract
in potential treatment of MS, which concernes both relieving symptoms and healing MS, for
which certain levels of evidence exist on human models., Multipla skleroza (MS) je obolјenje u kome dolazi do demijelinizacije,
neurodegradacije i glioze u centralnom nervnom sistemu. Poznato je da ekstrakt Canabis
sativa (CS) pozitivno utiče na simptome, smanjenje progresije i lečenje MS, pri čemu efekti
pojedinačnih konstituenata u ukupnom dejstvu ekstrakta nisu dovoljno razjašnjeni. U
novijim istraživanjima, prikazano je ukupno 565 konstituenata ekstrakta CS, svrstanih u 11
hemijskih grupa. Cilј ovog rada je proučavanje fizičko-hemijskih parametara derivata Δ9 -
tetrahidrokanabinola u svrhu daljeg razjašnjavanja njihovog potencijalnog efekta u terapiji
MS. Prikazivanje i geometrijska optimizacija struktura izvršeni su upotrebom programa
ChemDraw Ultra 8.0 i Chem3D Pro 8.0, dok su molekluski deskriptori izračunati korišćenjem
programa MarvinSketch i Codessa. Svih 15 derivata Δ9 -tetrahidrokanabinola je pokazalo
lipofilnost u širem opsegu (logP od 4.71 do 12.01), što ukazuje na specifičnosti u mehanizmu
resorpcije i bioraspoloživosti, ali i različite uloge u potencijalnom obnavljanju mijelinskog
omotača. Sterni parametri ukazuju na širok raspon energija konformacije u specifičnoj
orijentaciji liganada, dodatne faktore u potencijalno sinergističkom dejstvu konstituenata u
raspodeli između agonističkog i antagonističkog dejstva, kao i u ukupnoj signalizaciji i
modulaciji kanabinoidnih receptora. Prisustvo estarske grupe kod 8 derivata
tetrahidrokanabinola ukazuje na mogućnost učešća acil ostatka u obnovi mijelinskog
omotača. Rezultati mogu da posluže kao osnova za dalja razjašnjavanja uloge derivata Δ9 -
tetrahidrokanabinola u okviru sinergističkog delovanja ukupnog ekstrakta u potencijalnoj
terapiji MS, koji se ne zasniva samo na olakšanju simptoma, već i lečenju MS, za koje postoje
različiti nivoi dokaza na humanim modelima.",
publisher = "Savez farmaceutskih udruženja Srbije (SFUS)",
journal = "Arhiv za farmaciju",
title = "Elucidation of the mechanism of action of Δ9-tetrahydrocannabinol derivatives from Cannabis sativa for the potential treatment of multiple sclerosis by computational methods, Elucidacija mehanizma dejstva derivata Δ9‐tetrahidrokanabinola iz Cannabis sativa u potencijalnom lečenju multiple skleroze primenom kompjuterskih metoda",
volume = "72",
number = "4 suplement",
pages = "S516-S517",
url = "https://hdl.handle.net/21.15107/rcub_farfar_4591"
}

Vasilić, Đ.,& Erić, S.. (2022). Elucidation of the mechanism of action of Δ9-tetrahydrocannabinol derivatives from Cannabis sativa for the potential treatment of multiple sclerosis by computational methods. in Arhiv za farmaciju
Savez farmaceutskih udruženja Srbije (SFUS)., 72(4 suplement), S516-S517.
https://hdl.handle.net/21.15107/rcub_farfar_4591

Vasilić Đ, Erić S. Elucidation of the mechanism of action of Δ9-tetrahydrocannabinol derivatives from Cannabis sativa for the potential treatment of multiple sclerosis by computational methods. in Arhiv za farmaciju. 2022;72(4 suplement):S516-S517.
https://hdl.handle.net/21.15107/rcub_farfar_4591 .

Vasilić, Đorđe, Erić, Slavica, "Elucidation of the mechanism of action of Δ9-tetrahydrocannabinol derivatives from Cannabis sativa for the potential treatment of multiple sclerosis by computational methods" in Arhiv za farmaciju, 72, no. 4 suplement (2022):S516-S517,
https://hdl.handle.net/21.15107/rcub_farfar_4591 .

TY  - JOUR
AU  - Simić, Milena
AU  - Erić, Slavica
AU  - Borić, Ivan
AU  - Lubelska, Annamaria
AU  - Latacz, Gneiwomir
AU  - Kiec-Kononowicz, Katarzyna
AU  - Vojnović, Sandra
AU  - Nikodinović-Runić, Jasmina
AU  - Savić, Vladimir
PY  - 2021
UR  - https://farfar.pharmacy.bg.ac.rs/handle/123456789/4985
AB  - In the continuation of our study of substituted isocoumarins a series of novel 3-azolyl isocoumarin and their thio derivatives, including some related lactone compounds was prepared and biologically profiled against C. albicans showing moderate activity with MIC values in range of 4-60 μg mL-1, in general. The additional characterisation of selected compounds was carried out by exploring their activity on CYP3A4 and CYP2D6 enzymes, while experiments on mutagenicity were performed by AMES test. The representative isocoumarins 3b, 4a and 4b showed lower inhibitory activity on CYP enzymes, when compared to the reference inhibitors, ketoconazole and quinidine. Compound 4a showed a higher mutagenic potential than the other two compounds. Further characterization included cytotoxicity profiling against normal MRC5 cells.
AB  - Синтетисана је серија нових 3-азолил-изокумарина и сличних лактонских деривата и евалуирана је њихова антифунгална активност на Candida albicans, где су показали умерену активност (MIC 4–60 μg mL -1 ). Испитана је и интеракција одабраних изокума- ринских деривата са хуманим CYP3A4 и CYP2D6 ензимима помоћу луминисцентног теста, док им је мутагени потенцијал одређен AMES тестом. Испитивани изокумарини 3b, 4a и 4b не показују значајну интеракцију са наведеним CYP ензимима у поређењу сареферентним инхибиторима. Једињењe 4a показује већи мутагени потенцијал у односу на друга два. Додатна биолошка карактеризација је укључила одређивање цитотоксич- ности према нормалним MRC5 ћелијама.
PB  - Serbian Chemical Society
T2  - Journal of the Serbian Chemical Society
T1  - Synthesis and biological profiling of novel isocoumarin derivatives
and related compounds
T1  - СИНТЕЗА И БИОЛОШКО ПРОФИЛИСАЊЕ НОВИХ ИЗОКУМАРИНСКИХ ДЕРИВАТА И СЛИЧНИХ ЈЕДИЊЕЊА
VL  - 86
IS  - 7-8
SP  - 639
EP  - 649
DO  - 10.2298/JSC201201025S
ER  - 

@article{
author = "Simić, Milena and Erić, Slavica and Borić, Ivan and Lubelska, Annamaria and Latacz, Gneiwomir and Kiec-Kononowicz, Katarzyna and Vojnović, Sandra and Nikodinović-Runić, Jasmina and Savić, Vladimir",
year = "2021",
abstract = "In the continuation of our study of substituted isocoumarins a series of novel 3-azolyl isocoumarin and their thio derivatives, including some related lactone compounds was prepared and biologically profiled against C. albicans showing moderate activity with MIC values in range of 4-60 μg mL-1, in general. The additional characterisation of selected compounds was carried out by exploring their activity on CYP3A4 and CYP2D6 enzymes, while experiments on mutagenicity were performed by AMES test. The representative isocoumarins 3b, 4a and 4b showed lower inhibitory activity on CYP enzymes, when compared to the reference inhibitors, ketoconazole and quinidine. Compound 4a showed a higher mutagenic potential than the other two compounds. Further characterization included cytotoxicity profiling against normal MRC5 cells., Синтетисана је серија нових 3-азолил-изокумарина и сличних лактонских деривата и евалуирана је њихова антифунгална активност на Candida albicans, где су показали умерену активност (MIC 4–60 μg mL -1 ). Испитана је и интеракција одабраних изокума- ринских деривата са хуманим CYP3A4 и CYP2D6 ензимима помоћу луминисцентног теста, док им је мутагени потенцијал одређен AMES тестом. Испитивани изокумарини 3b, 4a и 4b не показују значајну интеракцију са наведеним CYP ензимима у поређењу сареферентним инхибиторима. Једињењe 4a показује већи мутагени потенцијал у односу на друга два. Додатна биолошка карактеризација је укључила одређивање цитотоксич- ности према нормалним MRC5 ћелијама.",
publisher = "Serbian Chemical Society",
journal = "Journal of the Serbian Chemical Society",
title = "Synthesis and biological profiling of novel isocoumarin derivatives
and related compounds, СИНТЕЗА И БИОЛОШКО ПРОФИЛИСАЊЕ НОВИХ ИЗОКУМАРИНСКИХ ДЕРИВАТА И СЛИЧНИХ ЈЕДИЊЕЊА",
volume = "86",
number = "7-8",
pages = "639-649",
doi = "10.2298/JSC201201025S"
}

Simić, M., Erić, S., Borić, I., Lubelska, A., Latacz, G., Kiec-Kononowicz, K., Vojnović, S., Nikodinović-Runić, J.,& Savić, V.. (2021). Synthesis and biological profiling of novel isocoumarin derivatives
and related compounds. in Journal of the Serbian Chemical Society
Serbian Chemical Society., 86(7-8), 639-649.
https://doi.org/10.2298/JSC201201025S

Simić M, Erić S, Borić I, Lubelska A, Latacz G, Kiec-Kononowicz K, Vojnović S, Nikodinović-Runić J, Savić V. Synthesis and biological profiling of novel isocoumarin derivatives
and related compounds. in Journal of the Serbian Chemical Society. 2021;86(7-8):639-649.
doi:10.2298/JSC201201025S .

Simić, Milena, Erić, Slavica, Borić, Ivan, Lubelska, Annamaria, Latacz, Gneiwomir, Kiec-Kononowicz, Katarzyna, Vojnović, Sandra, Nikodinović-Runić, Jasmina, Savić, Vladimir, "Synthesis and biological profiling of novel isocoumarin derivatives
and related compounds" in Journal of the Serbian Chemical Society, 86, no. 7-8 (2021):639-649,
https://doi.org/10.2298/JSC201201025S . .

TY  - JOUR
AU  - Erić, Slavica
AU  - Cvijetić, Ilija
AU  - Zloh, Mire
PY  - 2021
UR  - https://farfar.pharmacy.bg.ac.rs/handle/123456789/3929
AB  - Metabolism of sulfur (sulfur assimilation pathway, SAP) is one of the key pathways for the pathogenesis and survival of persistant bacteria, such as Mycobacterium tuberculosis (Mtb), in the latent period. Adenosine 5'-phosphosulfate reductase (APSR) is an important enzyme involved in the SAP, absent from the human body, so it might represent a valid target for development of new antituberculosis drugs. This work aimed to develop 3D-QSAR model based on the crystal structure of APSR from Pseudomonas aeruginosa, which shows high degree of homology with APSR from Mtb, in complex with its substrate, adenosine 5'-phosphosulfate (APS). 3D-QSAR model was built from a set of 16 nucleotide analogues of APS using alignment-independent descriptors derived from molecular interaction fields (MIF). The model improves the understanding of the key characteristics of molecules necessary for the interaction with target, and enables the rational design of novel small molecule inhibitors of Mtb APSR.
AB  - Метаболизам  сумпора (пут асимилације  сумпора, SAP) један је од кључних путева  за  патогенезу  и  преживљавање  Mycobacterium  tuberculosis  (Mtb)  у  латентном  периоду.  Аденозин  5'-фосфосфат  редуктаза  (APSR)  је  значајан  ензим  који  је  укључен  у  SAP,  не  налази се у људском организму и може бити валиднo циљно место за развој нових анти- туберкулотика.  Циљ  овог  рада  је  развој  3D-QSAR  модела  који  се  заснива  на  кристалној  структури APSR из Pseudomonas aeruginosa, који има висок степен хомологије са APSR из  Mtb, у комплексу са супстратом, аденозин 5'-фосфoсулфатом (APS). 3D-QSAR модел је  постављен коришћењем сета 16 нуклеотидних аналога APS применом дескриптора неза- висних од полазних тачака, изведених из поља молекуларних интеракција (MIF). Модел  служи  за  боље  разумевање  кључних  карактеристика  молекула  неопходних  за  интерак- цију са циљним местом, у сврху рационалног дизајнирања малих молекула, инхибитора  APSR из Mtb.
PB  - Belgrade: Serbian Chemical Society
T2  - Journal of the Serbian Chemical Society
T1  - 3D-QSAR study of adenosine 5'-phosphosulfate (APS) analouges as ligands for APS reductase
T1  - 3D-QSAR студија аналога аденозин 5'-фосфосулфата (APS) као лиганда за APS редуктазу
VL  - 86
IS  - 6
SP  - 561
EP  - 570
DO  - 10.2298/JSC201128015E
ER  - 

@article{
author = "Erić, Slavica and Cvijetić, Ilija and Zloh, Mire",
year = "2021",
abstract = "Metabolism of sulfur (sulfur assimilation pathway, SAP) is one of the key pathways for the pathogenesis and survival of persistant bacteria, such as Mycobacterium tuberculosis (Mtb), in the latent period. Adenosine 5'-phosphosulfate reductase (APSR) is an important enzyme involved in the SAP, absent from the human body, so it might represent a valid target for development of new antituberculosis drugs. This work aimed to develop 3D-QSAR model based on the crystal structure of APSR from Pseudomonas aeruginosa, which shows high degree of homology with APSR from Mtb, in complex with its substrate, adenosine 5'-phosphosulfate (APS). 3D-QSAR model was built from a set of 16 nucleotide analogues of APS using alignment-independent descriptors derived from molecular interaction fields (MIF). The model improves the understanding of the key characteristics of molecules necessary for the interaction with target, and enables the rational design of novel small molecule inhibitors of Mtb APSR., Метаболизам  сумпора (пут асимилације  сумпора, SAP) један је од кључних путева  за  патогенезу  и  преживљавање  Mycobacterium  tuberculosis  (Mtb)  у  латентном  периоду.  Аденозин  5'-фосфосфат  редуктаза  (APSR)  је  значајан  ензим  који  је  укључен  у  SAP,  не  налази се у људском организму и може бити валиднo циљно место за развој нових анти- туберкулотика.  Циљ  овог  рада  је  развој  3D-QSAR  модела  који  се  заснива  на  кристалној  структури APSR из Pseudomonas aeruginosa, који има висок степен хомологије са APSR из  Mtb, у комплексу са супстратом, аденозин 5'-фосфoсулфатом (APS). 3D-QSAR модел је  постављен коришћењем сета 16 нуклеотидних аналога APS применом дескриптора неза- висних од полазних тачака, изведених из поља молекуларних интеракција (MIF). Модел  служи  за  боље  разумевање  кључних  карактеристика  молекула  неопходних  за  интерак- цију са циљним местом, у сврху рационалног дизајнирања малих молекула, инхибитора  APSR из Mtb.",
publisher = "Belgrade: Serbian Chemical Society",
journal = "Journal of the Serbian Chemical Society",
title = "3D-QSAR study of adenosine 5'-phosphosulfate (APS) analouges as ligands for APS reductase, 3D-QSAR студија аналога аденозин 5'-фосфосулфата (APS) као лиганда за APS редуктазу",
volume = "86",
number = "6",
pages = "561-570",
doi = "10.2298/JSC201128015E"
}

Erić, S., Cvijetić, I.,& Zloh, M.. (2021). 3D-QSAR study of adenosine 5'-phosphosulfate (APS) analouges as ligands for APS reductase. in Journal of the Serbian Chemical Society
Belgrade: Serbian Chemical Society., 86(6), 561-570.
https://doi.org/10.2298/JSC201128015E

Erić S, Cvijetić I, Zloh M. 3D-QSAR study of adenosine 5'-phosphosulfate (APS) analouges as ligands for APS reductase. in Journal of the Serbian Chemical Society. 2021;86(6):561-570.
doi:10.2298/JSC201128015E .

Erić, Slavica, Cvijetić, Ilija, Zloh, Mire, "3D-QSAR study of adenosine 5'-phosphosulfate (APS) analouges as ligands for APS reductase" in Journal of the Serbian Chemical Society, 86, no. 6 (2021):561-570,
https://doi.org/10.2298/JSC201128015E . .

TY  - JOUR
AU  - Jovanović, Miloš
AU  - Petković, Miloš
AU  - Jovanović, Predrag
AU  - Simić, Milena
AU  - Tasić, Gordana
AU  - Erić, Slavica
AU  - Savić, Vladimir
PY  - 2020
UR  - https://farfar.pharmacy.bg.ac.rs/handle/123456789/3481
AB  - Annulations of allene-substituted proline derivatives promoted by transition metals have been investigated as a general way to access bicyclic structures with a bridgehead nitrogen. Two processes, Pd- and Ag-catalysed cyclisations, have been employed complementary to control the substitution pattern of the product. The investigated methodologies afforded the bicyclic derivatives in comparable yields, while Ag-catalysis showed higher level of diastereoselectivity. Both processes have been utilized in the synthesis of naturally occurring pyrroles longamide B, stylisine D and their derivatives.
PB  - Wiley-Blackwell
T2  - European Journal of Organic Chemistry
T1  - Proline Derived Bicyclic Derivatives through Metal Catalysed Cyclisations of Allenes: Synthesis of Longamide B, Stylisine D and their Derivatives
VL  - 2020
IS  - 3
SP  - 295
EP  - 305
DO  - 10.1002/ejoc.201901554
ER  - 

@article{
author = "Jovanović, Miloš and Petković, Miloš and Jovanović, Predrag and Simić, Milena and Tasić, Gordana and Erić, Slavica and Savić, Vladimir",
year = "2020",
abstract = "Annulations of allene-substituted proline derivatives promoted by transition metals have been investigated as a general way to access bicyclic structures with a bridgehead nitrogen. Two processes, Pd- and Ag-catalysed cyclisations, have been employed complementary to control the substitution pattern of the product. The investigated methodologies afforded the bicyclic derivatives in comparable yields, while Ag-catalysis showed higher level of diastereoselectivity. Both processes have been utilized in the synthesis of naturally occurring pyrroles longamide B, stylisine D and their derivatives.",
publisher = "Wiley-Blackwell",
journal = "European Journal of Organic Chemistry",
title = "Proline Derived Bicyclic Derivatives through Metal Catalysed Cyclisations of Allenes: Synthesis of Longamide B, Stylisine D and their Derivatives",
volume = "2020",
number = "3",
pages = "295-305",
doi = "10.1002/ejoc.201901554"
}

Jovanović, M., Petković, M., Jovanović, P., Simić, M., Tasić, G., Erić, S.,& Savić, V.. (2020). Proline Derived Bicyclic Derivatives through Metal Catalysed Cyclisations of Allenes: Synthesis of Longamide B, Stylisine D and their Derivatives. in European Journal of Organic Chemistry
Wiley-Blackwell., 2020(3), 295-305.
https://doi.org/10.1002/ejoc.201901554

Jovanović M, Petković M, Jovanović P, Simić M, Tasić G, Erić S, Savić V. Proline Derived Bicyclic Derivatives through Metal Catalysed Cyclisations of Allenes: Synthesis of Longamide B, Stylisine D and their Derivatives. in European Journal of Organic Chemistry. 2020;2020(3):295-305.
doi:10.1002/ejoc.201901554 .

Jovanović, Miloš, Petković, Miloš, Jovanović, Predrag, Simić, Milena, Tasić, Gordana, Erić, Slavica, Savić, Vladimir, "Proline Derived Bicyclic Derivatives through Metal Catalysed Cyclisations of Allenes: Synthesis of Longamide B, Stylisine D and their Derivatives" in European Journal of Organic Chemistry, 2020, no. 3 (2020):295-305,
https://doi.org/10.1002/ejoc.201901554 . .

TY  - JOUR
AU  - Goronja, Jelena
AU  - Erić, Slavica
AU  - Malenović, Anđelija
PY  - 2019
UR  - https://farfar.pharmacy.bg.ac.rs/handle/123456789/3317
AB  - Retention behavior of ionized and unionized forms of ten weak acid solutes was investigated in hybrid micellar systems with varying cetyltrimethylammonium bromide concentrations (CTAB), acetonitrile (ACN) content and mobile phase pH range from 2.5 to 7.5. It was shown that observed retention patterns are significantly affected by CTAB concentration, ACN volume fraction and analytes' ionization state. The rationale and quantitative description for observed retention behavior was obtained by fitting k values to retention model and calculation of binding constants for both ionized and unionized species. The importance of interaction between analyte anions and positively charged CTAB molecules adsorbed onto stationary phase surface was confirmed. For all solutes, except salicylic acid and furosemide, binding to stationary phase is reduced upon ACN volume fraction increase since the solvent partially desorbs the adsorbed surfactant. Also, the interactions of analytes with micelles are diminished with increase in ACN content because it promotes decrease in micelle aggregation number and its capacity for analyte binding. The additional analysis to identify and interpret molecular descriptors which can best explain the experimental evidence and findings obtained was performed. These findings could provide a new and specific understanding of the interactions between all the components of the hybrid micellar chromatographic system and a good basis for further investigations suggesting the development of generally applicable predictors in structure-retention relationship studies in related chromatographic systems.
PB  - Taylor & Francis Inc, Philadelphia
T2  - Journal of Liquid Chromatography & Related Technologies
T1  - Identification of the factors affecting the retention of weak acid solutes in hybrid micellar systems with cetyltrimethylammonium bromide
VL  - 42
IS  - 1-2
SP  - 45
EP  - 53
DO  - 10.1080/10826076.2019.1584568
ER  - 

@article{
author = "Goronja, Jelena and Erić, Slavica and Malenović, Anđelija",
year = "2019",
abstract = "Retention behavior of ionized and unionized forms of ten weak acid solutes was investigated in hybrid micellar systems with varying cetyltrimethylammonium bromide concentrations (CTAB), acetonitrile (ACN) content and mobile phase pH range from 2.5 to 7.5. It was shown that observed retention patterns are significantly affected by CTAB concentration, ACN volume fraction and analytes' ionization state. The rationale and quantitative description for observed retention behavior was obtained by fitting k values to retention model and calculation of binding constants for both ionized and unionized species. The importance of interaction between analyte anions and positively charged CTAB molecules adsorbed onto stationary phase surface was confirmed. For all solutes, except salicylic acid and furosemide, binding to stationary phase is reduced upon ACN volume fraction increase since the solvent partially desorbs the adsorbed surfactant. Also, the interactions of analytes with micelles are diminished with increase in ACN content because it promotes decrease in micelle aggregation number and its capacity for analyte binding. The additional analysis to identify and interpret molecular descriptors which can best explain the experimental evidence and findings obtained was performed. These findings could provide a new and specific understanding of the interactions between all the components of the hybrid micellar chromatographic system and a good basis for further investigations suggesting the development of generally applicable predictors in structure-retention relationship studies in related chromatographic systems.",
publisher = "Taylor & Francis Inc, Philadelphia",
journal = "Journal of Liquid Chromatography & Related Technologies",
title = "Identification of the factors affecting the retention of weak acid solutes in hybrid micellar systems with cetyltrimethylammonium bromide",
volume = "42",
number = "1-2",
pages = "45-53",
doi = "10.1080/10826076.2019.1584568"
}

Goronja, J., Erić, S.,& Malenović, A.. (2019). Identification of the factors affecting the retention of weak acid solutes in hybrid micellar systems with cetyltrimethylammonium bromide. in Journal of Liquid Chromatography & Related Technologies
Taylor & Francis Inc, Philadelphia., 42(1-2), 45-53.
https://doi.org/10.1080/10826076.2019.1584568

Goronja J, Erić S, Malenović A. Identification of the factors affecting the retention of weak acid solutes in hybrid micellar systems with cetyltrimethylammonium bromide. in Journal of Liquid Chromatography & Related Technologies. 2019;42(1-2):45-53.
doi:10.1080/10826076.2019.1584568 .

Goronja, Jelena, Erić, Slavica, Malenović, Anđelija, "Identification of the factors affecting the retention of weak acid solutes in hybrid micellar systems with cetyltrimethylammonium bromide" in Journal of Liquid Chromatography & Related Technologies, 42, no. 1-2 (2019):45-53,
https://doi.org/10.1080/10826076.2019.1584568 . .

TY  - CHAP
AU  - Vemić, Ana
AU  - Kalinić, Marko
AU  - Čolović, Jelena
AU  - Erić, Slavica
AU  - Malenović, Anđelija
PY  - 2018
UR  - https://farfar.pharmacy.bg.ac.rs/handle/123456789/3235
PB  - CRC Press-Taylor and Francis Group
T2  - Advances in Chromatography, Vol 54
T1  - Recent Progress in Fundamental Understanding and Practice of Chaotropic Chromatography Rationalizing the Effects of Analytes' Structure with Pharmaceutical Applications
VL  - 54
SP  - 1
EP  - 41
UR  - https://hdl.handle.net/21.15107/rcub_farfar_3235
ER  - 

@inbook{
author = "Vemić, Ana and Kalinić, Marko and Čolović, Jelena and Erić, Slavica and Malenović, Anđelija",
year = "2018",
publisher = "CRC Press-Taylor and Francis Group",
journal = "Advances in Chromatography, Vol 54",
booktitle = "Recent Progress in Fundamental Understanding and Practice of Chaotropic Chromatography Rationalizing the Effects of Analytes' Structure with Pharmaceutical Applications",
volume = "54",
pages = "1-41",
url = "https://hdl.handle.net/21.15107/rcub_farfar_3235"
}

Vemić, A., Kalinić, M., Čolović, J., Erić, S.,& Malenović, A.. (2018). Recent Progress in Fundamental Understanding and Practice of Chaotropic Chromatography Rationalizing the Effects of Analytes' Structure with Pharmaceutical Applications. in Advances in Chromatography, Vol 54
CRC Press-Taylor and Francis Group., 54, 1-41.
https://hdl.handle.net/21.15107/rcub_farfar_3235

Vemić A, Kalinić M, Čolović J, Erić S, Malenović A. Recent Progress in Fundamental Understanding and Practice of Chaotropic Chromatography Rationalizing the Effects of Analytes' Structure with Pharmaceutical Applications. in Advances in Chromatography, Vol 54. 2018;54:1-41.
https://hdl.handle.net/21.15107/rcub_farfar_3235 .

Vemić, Ana, Kalinić, Marko, Čolović, Jelena, Erić, Slavica, Malenović, Anđelija, "Recent Progress in Fundamental Understanding and Practice of Chaotropic Chromatography Rationalizing the Effects of Analytes' Structure with Pharmaceutical Applications" in Advances in Chromatography, Vol 54, 54 (2018):1-41,
https://hdl.handle.net/21.15107/rcub_farfar_3235 .

TY  - JOUR
AU  - Colović, Jelena
AU  - Kalinić, Marko
AU  - Vemić, Ana
AU  - Erić, Slavica
AU  - Malenović, Anđelija
PY  - 2017
UR  - https://farfar.pharmacy.bg.ac.rs/handle/123456789/2807
AB  - In this study, we present novel insights into the pH-dependent retention behavior of protonated basic solutes in chaotropic chromatography. To this end, two sets of experiments were performed to distinguish between mobile phase pH and ionic strength effects. In the first set, the ionic strength (I) was varied with the concentration of NaPF6 and additives that adjusted the mobile phase pH, while in the second set, I was kept constant by adding the appropriate amount of NaCl. In each set, the retention behavior of 13 analytes was qualitatively examined in 21 chromatographic systems, which were defined by the NaPF6 concentration in their aqueous phases (1-50 mM) and the pH of their mobile phases (2,3 or 4); the acetonitrile content was fixed at 40%. The addition of NaCl significantly reduced the differences among retention factors at studied pH values due to the effect of the Na+ ions on PF6- adsorption to the stationary phase and the magnitude of the consequential development of the surface potential. A quantitative description of the observed phenomenon was obtained by an extended thermodynamic approach. The contribution of ion-pair formation in the stationary phase to the retention of the solutes was confirmed across models at the studied pH values in the set with varying I In the systems with a constant I, the shielding effect of the Na+ ions on the surface charge lowered the attractive surface potential and diminished the aforementioned interactions and hence the effect of the mobile phase pH on analyte retention. Eventually, we developed a readily interpretable empirical retention model that simultaneously takes into account analyte molecular structures and the most relevant chromatographic factors. Its coefficients have clear physical meaning, and owing to its good predictive capabilities, the model could be successfully used to clarify the contributions of analyte molecular structures and chromatographic factors to the specific processes underlying separation in chaotropic chromatography.
PB  - Elsevier Science BV, Amsterdam
T2  - Journal of Chromatography A
T1  - Influence of the mobile phase and molecular structure parameters on the retention behavior of protonated basic solutes in chaotropic chromatography
VL  - 1511
SP  - 68
EP  - 76
DO  - 10.1016/j.chroma.2017.06.069
ER  - 

@article{
author = "Colović, Jelena and Kalinić, Marko and Vemić, Ana and Erić, Slavica and Malenović, Anđelija",
year = "2017",
abstract = "In this study, we present novel insights into the pH-dependent retention behavior of protonated basic solutes in chaotropic chromatography. To this end, two sets of experiments were performed to distinguish between mobile phase pH and ionic strength effects. In the first set, the ionic strength (I) was varied with the concentration of NaPF6 and additives that adjusted the mobile phase pH, while in the second set, I was kept constant by adding the appropriate amount of NaCl. In each set, the retention behavior of 13 analytes was qualitatively examined in 21 chromatographic systems, which were defined by the NaPF6 concentration in their aqueous phases (1-50 mM) and the pH of their mobile phases (2,3 or 4); the acetonitrile content was fixed at 40%. The addition of NaCl significantly reduced the differences among retention factors at studied pH values due to the effect of the Na+ ions on PF6- adsorption to the stationary phase and the magnitude of the consequential development of the surface potential. A quantitative description of the observed phenomenon was obtained by an extended thermodynamic approach. The contribution of ion-pair formation in the stationary phase to the retention of the solutes was confirmed across models at the studied pH values in the set with varying I In the systems with a constant I, the shielding effect of the Na+ ions on the surface charge lowered the attractive surface potential and diminished the aforementioned interactions and hence the effect of the mobile phase pH on analyte retention. Eventually, we developed a readily interpretable empirical retention model that simultaneously takes into account analyte molecular structures and the most relevant chromatographic factors. Its coefficients have clear physical meaning, and owing to its good predictive capabilities, the model could be successfully used to clarify the contributions of analyte molecular structures and chromatographic factors to the specific processes underlying separation in chaotropic chromatography.",
publisher = "Elsevier Science BV, Amsterdam",
journal = "Journal of Chromatography A",
title = "Influence of the mobile phase and molecular structure parameters on the retention behavior of protonated basic solutes in chaotropic chromatography",
volume = "1511",
pages = "68-76",
doi = "10.1016/j.chroma.2017.06.069"
}

Colović, J., Kalinić, M., Vemić, A., Erić, S.,& Malenović, A.. (2017). Influence of the mobile phase and molecular structure parameters on the retention behavior of protonated basic solutes in chaotropic chromatography. in Journal of Chromatography A
Elsevier Science BV, Amsterdam., 1511, 68-76.
https://doi.org/10.1016/j.chroma.2017.06.069

Colović J, Kalinić M, Vemić A, Erić S, Malenović A. Influence of the mobile phase and molecular structure parameters on the retention behavior of protonated basic solutes in chaotropic chromatography. in Journal of Chromatography A. 2017;1511:68-76.
doi:10.1016/j.chroma.2017.06.069 .

Colović, Jelena, Kalinić, Marko, Vemić, Ana, Erić, Slavica, Malenović, Anđelija, "Influence of the mobile phase and molecular structure parameters on the retention behavior of protonated basic solutes in chaotropic chromatography" in Journal of Chromatography A, 1511 (2017):68-76,
https://doi.org/10.1016/j.chroma.2017.06.069 . .

TY  - JOUR
AU  - Simić, Milena
AU  - Damjanović, Ana B.
AU  - Kalinić, Marko
AU  - Tasić, Gordana
AU  - Erić, Slavica
AU  - Antić-Stanković, Jelena
AU  - Savić, Vladimir
PY  - 2016
UR  - https://farfar.pharmacy.bg.ac.rs/handle/123456789/2606
AB  - A novel and efficient synthetic route was developed for the preparation of protoberberine derivatives. A methodology, designed primarily to control the substitution patterns on the terminal rings, was used to access a small array of these compounds. An initial biological profiling suggested an anticancer potential of the synthesised derivatives, while structure-based target fishing identified their potential targets and established a rational basis for further structural modifications. Although the activities need further improvement, the study demonstrated that the described approach may be useful in the discovery of novel lead compounds.
PB  - Srpsko hemijsko društvo, Beograd
T2  - Journal of the Serbian Chemical Society
T1  - Synthesis, cytotoxicity and computational study of novel protoberberine derivatives
VL  - 81
IS  - 2
SP  - 103
EP  - 123
DO  - 10.2298/JSC150525090S
ER  - 

@article{
author = "Simić, Milena and Damjanović, Ana B. and Kalinić, Marko and Tasić, Gordana and Erić, Slavica and Antić-Stanković, Jelena and Savić, Vladimir",
year = "2016",
abstract = "A novel and efficient synthetic route was developed for the preparation of protoberberine derivatives. A methodology, designed primarily to control the substitution patterns on the terminal rings, was used to access a small array of these compounds. An initial biological profiling suggested an anticancer potential of the synthesised derivatives, while structure-based target fishing identified their potential targets and established a rational basis for further structural modifications. Although the activities need further improvement, the study demonstrated that the described approach may be useful in the discovery of novel lead compounds.",
publisher = "Srpsko hemijsko društvo, Beograd",
journal = "Journal of the Serbian Chemical Society",
title = "Synthesis, cytotoxicity and computational study of novel protoberberine derivatives",
volume = "81",
number = "2",
pages = "103-123",
doi = "10.2298/JSC150525090S"
}

Simić, M., Damjanović, A. B., Kalinić, M., Tasić, G., Erić, S., Antić-Stanković, J.,& Savić, V.. (2016). Synthesis, cytotoxicity and computational study of novel protoberberine derivatives. in Journal of the Serbian Chemical Society
Srpsko hemijsko društvo, Beograd., 81(2), 103-123.
https://doi.org/10.2298/JSC150525090S

Simić M, Damjanović AB, Kalinić M, Tasić G, Erić S, Antić-Stanković J, Savić V. Synthesis, cytotoxicity and computational study of novel protoberberine derivatives. in Journal of the Serbian Chemical Society. 2016;81(2):103-123.
doi:10.2298/JSC150525090S .

Simić, Milena, Damjanović, Ana B., Kalinić, Marko, Tasić, Gordana, Erić, Slavica, Antić-Stanković, Jelena, Savić, Vladimir, "Synthesis, cytotoxicity and computational study of novel protoberberine derivatives" in Journal of the Serbian Chemical Society, 81, no. 2 (2016):103-123,
https://doi.org/10.2298/JSC150525090S . .

TY  - JOUR
AU  - Tumpa, Anja
AU  - Kalinić, Marko
AU  - Jovanović, Predrag
AU  - Erić, Slavica
AU  - Rakić, Tijana
AU  - Jančić-Stojanović, Biljana
AU  - Medenica, Mirjana
PY  - 2016
UR  - https://farfar.pharmacy.bg.ac.rs/handle/123456789/2650
AB  - In this article, retention modeling of eight aminopyridines (synthesized and characterized at the Faculty of Pharmacy) in reversed-phase high performance liquid chromatography (RP-HPLC) was performed. No data related to their retention in the RP-HPLC system were found. Knowing that, it was recognized as very important to describe their retention behavior. The influences of pH of the mobile phase and the organic modifier content on the retention factors were investigated. Two theoretical models for the dependence of retention factor of organic modifier content were tested. Then, the most reliable and accurate prediction of log k was created, testing multiple linear regression model-quantitative structure-retention relationships (MLR-QSRR) and support vector regression machine-quantitative structure-retention relationships (SVM-QSRR). Initially, 400 descriptors were calculated, but four of them (POM, log D, M-SZX/RZX and m-RPCG) were included in the models. SVM-QSRR performed significantly better than the MLR model. Apart from aminopyridines, four structurally similar substances (indapamide, gliclazide, sulfamethoxazole and furosemide) were followed in the same chromatographic system. They were used as external validation set for the QSRR model (it performed well within its applicability domain, which was defined using a bounding box approach). After having described retention of eight aminopyridines with both theoretical and QSRR models, further investigations in this field can be conducted.
PB  - Oxford Univ Press Inc, Cary
T2  - Journal of Chromatographic Science
T1  - Theoretical Models and QSRR in Retention Modeling of Eight Aminopyridines
VL  - 54
IS  - 3
SP  - 436
EP  - 444
DO  - 10.1093/chromsci/bmv165
ER  - 

@article{
author = "Tumpa, Anja and Kalinić, Marko and Jovanović, Predrag and Erić, Slavica and Rakić, Tijana and Jančić-Stojanović, Biljana and Medenica, Mirjana",
year = "2016",
abstract = "In this article, retention modeling of eight aminopyridines (synthesized and characterized at the Faculty of Pharmacy) in reversed-phase high performance liquid chromatography (RP-HPLC) was performed. No data related to their retention in the RP-HPLC system were found. Knowing that, it was recognized as very important to describe their retention behavior. The influences of pH of the mobile phase and the organic modifier content on the retention factors were investigated. Two theoretical models for the dependence of retention factor of organic modifier content were tested. Then, the most reliable and accurate prediction of log k was created, testing multiple linear regression model-quantitative structure-retention relationships (MLR-QSRR) and support vector regression machine-quantitative structure-retention relationships (SVM-QSRR). Initially, 400 descriptors were calculated, but four of them (POM, log D, M-SZX/RZX and m-RPCG) were included in the models. SVM-QSRR performed significantly better than the MLR model. Apart from aminopyridines, four structurally similar substances (indapamide, gliclazide, sulfamethoxazole and furosemide) were followed in the same chromatographic system. They were used as external validation set for the QSRR model (it performed well within its applicability domain, which was defined using a bounding box approach). After having described retention of eight aminopyridines with both theoretical and QSRR models, further investigations in this field can be conducted.",
publisher = "Oxford Univ Press Inc, Cary",
journal = "Journal of Chromatographic Science",
title = "Theoretical Models and QSRR in Retention Modeling of Eight Aminopyridines",
volume = "54",
number = "3",
pages = "436-444",
doi = "10.1093/chromsci/bmv165"
}

Tumpa, A., Kalinić, M., Jovanović, P., Erić, S., Rakić, T., Jančić-Stojanović, B.,& Medenica, M.. (2016). Theoretical Models and QSRR in Retention Modeling of Eight Aminopyridines. in Journal of Chromatographic Science
Oxford Univ Press Inc, Cary., 54(3), 436-444.
https://doi.org/10.1093/chromsci/bmv165

Tumpa A, Kalinić M, Jovanović P, Erić S, Rakić T, Jančić-Stojanović B, Medenica M. Theoretical Models and QSRR in Retention Modeling of Eight Aminopyridines. in Journal of Chromatographic Science. 2016;54(3):436-444.
doi:10.1093/chromsci/bmv165 .

Tumpa, Anja, Kalinić, Marko, Jovanović, Predrag, Erić, Slavica, Rakić, Tijana, Jančić-Stojanović, Biljana, Medenica, Mirjana, "Theoretical Models and QSRR in Retention Modeling of Eight Aminopyridines" in Journal of Chromatographic Science, 54, no. 3 (2016):436-444,
https://doi.org/10.1093/chromsci/bmv165 . .

TY  - CONF
AU  - Jovanović, Marija
AU  - Sokić, Dragoslav
AU  - Grabnar, Iztok
AU  - Vovk, Tomaz
AU  - Prostran, Milica
AU  - Erić, Slavica
AU  - Kuzmanovski, Igor
AU  - Vučićević, Katarina
AU  - Miljković, Branislava
PY  - 2015
UR  - https://farfar.pharmacy.bg.ac.rs/handle/123456789/2453
PB  - Wiley-Blackwell, Hoboken
C3  - Pharmacotherapy
T1  - Prediction of topiramate serum levels according to variability factors using artificial neural networks.
VL  - 35
IS  - 5
SP  - e75
EP  - e76
DO  - 10.1002/phar.1606
ER  - 

@conference{
author = "Jovanović, Marija and Sokić, Dragoslav and Grabnar, Iztok and Vovk, Tomaz and Prostran, Milica and Erić, Slavica and Kuzmanovski, Igor and Vučićević, Katarina and Miljković, Branislava",
year = "2015",
publisher = "Wiley-Blackwell, Hoboken",
journal = "Pharmacotherapy",
title = "Prediction of topiramate serum levels according to variability factors using artificial neural networks.",
volume = "35",
number = "5",
pages = "e75-e76",
doi = "10.1002/phar.1606"
}

Jovanović, M., Sokić, D., Grabnar, I., Vovk, T., Prostran, M., Erić, S., Kuzmanovski, I., Vučićević, K.,& Miljković, B.. (2015). Prediction of topiramate serum levels according to variability factors using artificial neural networks.. in Pharmacotherapy
Wiley-Blackwell, Hoboken., 35(5), e75-e76.
https://doi.org/10.1002/phar.1606

Jovanović M, Sokić D, Grabnar I, Vovk T, Prostran M, Erić S, Kuzmanovski I, Vučićević K, Miljković B. Prediction of topiramate serum levels according to variability factors using artificial neural networks.. in Pharmacotherapy. 2015;35(5):e75-e76.
doi:10.1002/phar.1606 .

Jovanović, Marija, Sokić, Dragoslav, Grabnar, Iztok, Vovk, Tomaz, Prostran, Milica, Erić, Slavica, Kuzmanovski, Igor, Vučićević, Katarina, Miljković, Branislava, "Prediction of topiramate serum levels according to variability factors using artificial neural networks." in Pharmacotherapy, 35, no. 5 (2015):e75-e76,
https://doi.org/10.1002/phar.1606 . .

TY  - JOUR
AU  - Erić, Slavica
AU  - Kalinić, Marko
PY  - 2015
UR  - https://farfar.pharmacy.bg.ac.rs/handle/123456789/2515
AB  - P-glycoprotein (Pgp) is a transmembrane transporter which can, by transporting structurally diverse compounds, influence the absorption, distribution and efficacy of a number of drugs. Pgp overexpression in cells is a major contributing factor to the development of drug resistance. For these reasons, potential for compound efflux by Pgp should be assessed early on in the drug discovery process, preferably even prior to compound synthesis. To meet this demand, numerous computational models have been developed during the past decade, capable of predicting Pgp-mediated transport based solely on chemical structures. This paper summarizes the various approaches that have been used for model development, discusses their advantages and disadvantages and focuses on key factors that influence model reliability. The promiscuous nature of the transport can be seen as a major challenge for most computational chemistry methods. Nevertheless, the attained level of accuracy of literature models suggests that they can be useful in the drug discovery setting. Greater availability of experimental data and integration of predictions made by different modeling methods has the potential to further improve the reliability of computational predictions.
AB  - P-glikoprotein (Pgp) je transmembranski transporter koji, transportujući strukturno raznovrsne lekove iz unutrašnjosti ćelije u ekstracelularnu sredinu, može uticati na resorpciju, distribuciju i efikasnost većeg broja lekova. Prekomerna ekspresija Pgp-a u ćelijama predstavlja jedan od mehanizama razvoja rezistencije na lekove. Iz ovih razloga, potrebno je u ranoj fazi otkrića leka predvideti da li je potencijalni lek supstrat za Pgp, idealno i pre same sinteze. U tu svrhu, tokom poslednje decenije razvijen je veliki broj računarskih modela koji omogućavaju predviđanje transporta posredstvom Pgp-a samo na osnovu hemijske strukture. U ovom radu prikazan je pregled različitih pristupa koji su korišćeni u razvoju modela, razmotrene su njihove prednosti i nedostaci, kao i faktori koji u najvećoj meri utiču na pouzdanost predviđanja. Polispecifičnost ovog transportera predstavlja značajan izazov za većinu metoda računarske hemije. Ipak, dostignut nivo tačnosti modela koji su prikazani u litearaturi ukazuje na činjenicu da oni mogu doprineti racionalizaciji procesa dizajniranja novih lekova. Šira dostupnost eksperimentalnih podataka, kao i kombinovanje različitih pristupa modelovanju transporta, mogu dodatno unaprediti postojeće modele.
PB  - Savez farmaceutskih udruženja Srbije, Beograd
T2  - Arhiv za farmaciju
T1  - Computational models for predicting drug transport mediated by P-glycoprotein
T1  - Računarski modeli za predviđanje transporta lekova posredovanog P-glikoproteinom
VL  - 65
IS  - 2
SP  - 89
EP  - 114
DO  - 10.5937/arhfarm1502089E
ER  - 

@article{
author = "Erić, Slavica and Kalinić, Marko",
year = "2015",
abstract = "P-glycoprotein (Pgp) is a transmembrane transporter which can, by transporting structurally diverse compounds, influence the absorption, distribution and efficacy of a number of drugs. Pgp overexpression in cells is a major contributing factor to the development of drug resistance. For these reasons, potential for compound efflux by Pgp should be assessed early on in the drug discovery process, preferably even prior to compound synthesis. To meet this demand, numerous computational models have been developed during the past decade, capable of predicting Pgp-mediated transport based solely on chemical structures. This paper summarizes the various approaches that have been used for model development, discusses their advantages and disadvantages and focuses on key factors that influence model reliability. The promiscuous nature of the transport can be seen as a major challenge for most computational chemistry methods. Nevertheless, the attained level of accuracy of literature models suggests that they can be useful in the drug discovery setting. Greater availability of experimental data and integration of predictions made by different modeling methods has the potential to further improve the reliability of computational predictions., P-glikoprotein (Pgp) je transmembranski transporter koji, transportujući strukturno raznovrsne lekove iz unutrašnjosti ćelije u ekstracelularnu sredinu, može uticati na resorpciju, distribuciju i efikasnost većeg broja lekova. Prekomerna ekspresija Pgp-a u ćelijama predstavlja jedan od mehanizama razvoja rezistencije na lekove. Iz ovih razloga, potrebno je u ranoj fazi otkrića leka predvideti da li je potencijalni lek supstrat za Pgp, idealno i pre same sinteze. U tu svrhu, tokom poslednje decenije razvijen je veliki broj računarskih modela koji omogućavaju predviđanje transporta posredstvom Pgp-a samo na osnovu hemijske strukture. U ovom radu prikazan je pregled različitih pristupa koji su korišćeni u razvoju modela, razmotrene su njihove prednosti i nedostaci, kao i faktori koji u najvećoj meri utiču na pouzdanost predviđanja. Polispecifičnost ovog transportera predstavlja značajan izazov za većinu metoda računarske hemije. Ipak, dostignut nivo tačnosti modela koji su prikazani u litearaturi ukazuje na činjenicu da oni mogu doprineti racionalizaciji procesa dizajniranja novih lekova. Šira dostupnost eksperimentalnih podataka, kao i kombinovanje različitih pristupa modelovanju transporta, mogu dodatno unaprediti postojeće modele.",
publisher = "Savez farmaceutskih udruženja Srbije, Beograd",
journal = "Arhiv za farmaciju",
title = "Computational models for predicting drug transport mediated by P-glycoprotein, Računarski modeli za predviđanje transporta lekova posredovanog P-glikoproteinom",
volume = "65",
number = "2",
pages = "89-114",
doi = "10.5937/arhfarm1502089E"
}

Erić, S.,& Kalinić, M.. (2015). Computational models for predicting drug transport mediated by P-glycoprotein. in Arhiv za farmaciju
Savez farmaceutskih udruženja Srbije, Beograd., 65(2), 89-114.
https://doi.org/10.5937/arhfarm1502089E

Erić S, Kalinić M. Computational models for predicting drug transport mediated by P-glycoprotein. in Arhiv za farmaciju. 2015;65(2):89-114.
doi:10.5937/arhfarm1502089E .

Erić, Slavica, Kalinić, Marko, "Computational models for predicting drug transport mediated by P-glycoprotein" in Arhiv za farmaciju, 65, no. 2 (2015):89-114,
https://doi.org/10.5937/arhfarm1502089E . .

TY  - JOUR
AU  - Vemić, Ana
AU  - Kalinić, Marko
AU  - Erić, Slavica
AU  - Malenović, Anđelija
AU  - Medenica, Mirjana
PY  - 2015
UR  - https://farfar.pharmacy.bg.ac.rs/handle/123456789/2383
AB  - The aim of this study was to examine the interaction of the chaotropic salts of different position in Hofmeister series (CF3COONa, NaClO4, NaPF6) added to the mobile phase with the stationary phases of different hydrophobicity (C8 and C18 XTerra (R) columns), as well as their common influence on the retention behavior of pramipexole and its structurally related impurities. The extended thermodynamic approach enabled the understanding of the underlying separation mechanism. Comparing six different column-salt systems it was observed that general system hydrophobicity presented by salt chaotropicity and column hydrophobicity favors stationary phase ion-pairing over the ion-pair formation in the eluent. Further, an attempt was made to describe the influence of analytes' nature on their retention behavior in such chromatographic systems. An analysis is performed in order to select and elucidate the molecular descriptors (electrostatical, quantum-chemical, geometrical, topological, and constitutional) that best explain the experimental evidence and findings obtained by the thermodynamic approach. The results of this analysis suggest that analytes' charge distribution and its complementarity to the structure of the electric double layer formed on the surface of the stationary phase upon the addition of chaotropic additives can be useful for understanding the differences in retention of structurally related analytes. These findings provide a novel understanding of the interactions between all the components of the chromatographic system containing chaotropic additive and a good basis for further investigations suggesting the development of generally applicable predictors in structure-retention relationship studies in related chromatographic systems.
PB  - Elsevier Science BV, Amsterdam
T2  - Journal of Chromatography A
T1  - The influence of salt chaotropicity, column hydrophobicity and analytes' molecular properties on the retention of pramipexole and its impurities
VL  - 1386
SP  - 39
EP  - 46
DO  - 10.1016/j.chroma.2015.01.078
ER  - 

@article{
author = "Vemić, Ana and Kalinić, Marko and Erić, Slavica and Malenović, Anđelija and Medenica, Mirjana",
year = "2015",
abstract = "The aim of this study was to examine the interaction of the chaotropic salts of different position in Hofmeister series (CF3COONa, NaClO4, NaPF6) added to the mobile phase with the stationary phases of different hydrophobicity (C8 and C18 XTerra (R) columns), as well as their common influence on the retention behavior of pramipexole and its structurally related impurities. The extended thermodynamic approach enabled the understanding of the underlying separation mechanism. Comparing six different column-salt systems it was observed that general system hydrophobicity presented by salt chaotropicity and column hydrophobicity favors stationary phase ion-pairing over the ion-pair formation in the eluent. Further, an attempt was made to describe the influence of analytes' nature on their retention behavior in such chromatographic systems. An analysis is performed in order to select and elucidate the molecular descriptors (electrostatical, quantum-chemical, geometrical, topological, and constitutional) that best explain the experimental evidence and findings obtained by the thermodynamic approach. The results of this analysis suggest that analytes' charge distribution and its complementarity to the structure of the electric double layer formed on the surface of the stationary phase upon the addition of chaotropic additives can be useful for understanding the differences in retention of structurally related analytes. These findings provide a novel understanding of the interactions between all the components of the chromatographic system containing chaotropic additive and a good basis for further investigations suggesting the development of generally applicable predictors in structure-retention relationship studies in related chromatographic systems.",
publisher = "Elsevier Science BV, Amsterdam",
journal = "Journal of Chromatography A",
title = "The influence of salt chaotropicity, column hydrophobicity and analytes' molecular properties on the retention of pramipexole and its impurities",
volume = "1386",
pages = "39-46",
doi = "10.1016/j.chroma.2015.01.078"
}

Vemić, A., Kalinić, M., Erić, S., Malenović, A.,& Medenica, M.. (2015). The influence of salt chaotropicity, column hydrophobicity and analytes' molecular properties on the retention of pramipexole and its impurities. in Journal of Chromatography A
Elsevier Science BV, Amsterdam., 1386, 39-46.
https://doi.org/10.1016/j.chroma.2015.01.078

Vemić A, Kalinić M, Erić S, Malenović A, Medenica M. The influence of salt chaotropicity, column hydrophobicity and analytes' molecular properties on the retention of pramipexole and its impurities. in Journal of Chromatography A. 2015;1386:39-46.
doi:10.1016/j.chroma.2015.01.078 .

Vemić, Ana, Kalinić, Marko, Erić, Slavica, Malenović, Anđelija, Medenica, Mirjana, "The influence of salt chaotropicity, column hydrophobicity and analytes' molecular properties on the retention of pramipexole and its impurities" in Journal of Chromatography A, 1386 (2015):39-46,
https://doi.org/10.1016/j.chroma.2015.01.078 . .

TY  - JOUR
AU  - Jovanović, Marija
AU  - Sokić, Dragoslav
AU  - Grabnar, Iztok
AU  - Vovk, Tomaz
AU  - Prostran, Milica
AU  - Erić, Slavica
AU  - Kuzmanovski, Igor
AU  - Vučićević, Katarina
AU  - Miljković, Branislava
PY  - 2015
UR  - https://farfar.pharmacy.bg.ac.rs/handle/123456789/2366
AB  - Purpose: The application of artificial neural networks in the pharmaceutical sciences is broad, ranging from drug discovery to clinical pharmacy. In this study, we explored the applicability of counter-propagation artificial neural networks (CPANNs), combined with genetic algorithm (GA) for prediction of topiramate (TPM) serum levels based on identified factors important for its prediction. Methods: The study was performed on 118 TPM measurements obtained from 78 adult epileptic patients. Patients were on stable TPM dosing regimen for at least 7 days; therefore, steady-state was assumed. TPM serum concentration was determined by high performance liquid chromatography with fluorescence detection. The influence of demographic, biochemical parameters and therapy characteristics of the patients on TPM levels were tested. Data analysis was performed by CPANNs. GA was used for optimal CPANN parameters, variable selection and adjustment of relative importance. Results: Data for training included 88 measured TPM concentrations, while remaining were used for validation. Among all factors tested, TPM dose, renal function (eGFR) and carbamazepine dose significantly influenced TPM level and their relative importance were 0.7500, 0.2813, 0.0625, respectively. Relative error and root mean squared relative error (%) and their corresponding 95% confidence intervals for training set were 2.14 [(-2.41) - 6.70] and 21.5 [18.5 - 24.1]; and for test set were 6.21 [(-21.2) - 8.77] and 39.9 [31.7 - 46.7], respectively. Conclusions: Statistical parameters showed acceptable predictive performance. Results indicate the feasibility of CPANNs combined with GA to predict TPM concentrations and to adjust relative importance of identified variability factors in population of adult epileptic patients.
PB  - Canadian Soc Pharmaceutical Sciences, Edmonton
T2  - Journal of Pharmacy and Pharmaceutical Sciences
T1  - Application of Counter-propagation Artificial Neural Networks in Prediction of Topiramate Concentration in Patients with Epilepsy
VL  - 18
IS  - 5
SP  - 856
EP  - 862
DO  - 10.18433/J33031
ER  - 

@article{
author = "Jovanović, Marija and Sokić, Dragoslav and Grabnar, Iztok and Vovk, Tomaz and Prostran, Milica and Erić, Slavica and Kuzmanovski, Igor and Vučićević, Katarina and Miljković, Branislava",
year = "2015",
abstract = "Purpose: The application of artificial neural networks in the pharmaceutical sciences is broad, ranging from drug discovery to clinical pharmacy. In this study, we explored the applicability of counter-propagation artificial neural networks (CPANNs), combined with genetic algorithm (GA) for prediction of topiramate (TPM) serum levels based on identified factors important for its prediction. Methods: The study was performed on 118 TPM measurements obtained from 78 adult epileptic patients. Patients were on stable TPM dosing regimen for at least 7 days; therefore, steady-state was assumed. TPM serum concentration was determined by high performance liquid chromatography with fluorescence detection. The influence of demographic, biochemical parameters and therapy characteristics of the patients on TPM levels were tested. Data analysis was performed by CPANNs. GA was used for optimal CPANN parameters, variable selection and adjustment of relative importance. Results: Data for training included 88 measured TPM concentrations, while remaining were used for validation. Among all factors tested, TPM dose, renal function (eGFR) and carbamazepine dose significantly influenced TPM level and their relative importance were 0.7500, 0.2813, 0.0625, respectively. Relative error and root mean squared relative error (%) and their corresponding 95% confidence intervals for training set were 2.14 [(-2.41) - 6.70] and 21.5 [18.5 - 24.1]; and for test set were 6.21 [(-21.2) - 8.77] and 39.9 [31.7 - 46.7], respectively. Conclusions: Statistical parameters showed acceptable predictive performance. Results indicate the feasibility of CPANNs combined with GA to predict TPM concentrations and to adjust relative importance of identified variability factors in population of adult epileptic patients.",
publisher = "Canadian Soc Pharmaceutical Sciences, Edmonton",
journal = "Journal of Pharmacy and Pharmaceutical Sciences",
title = "Application of Counter-propagation Artificial Neural Networks in Prediction of Topiramate Concentration in Patients with Epilepsy",
volume = "18",
number = "5",
pages = "856-862",
doi = "10.18433/J33031"
}

Jovanović, M., Sokić, D., Grabnar, I., Vovk, T., Prostran, M., Erić, S., Kuzmanovski, I., Vučićević, K.,& Miljković, B.. (2015). Application of Counter-propagation Artificial Neural Networks in Prediction of Topiramate Concentration in Patients with Epilepsy. in Journal of Pharmacy and Pharmaceutical Sciences
Canadian Soc Pharmaceutical Sciences, Edmonton., 18(5), 856-862.
https://doi.org/10.18433/J33031

Jovanović M, Sokić D, Grabnar I, Vovk T, Prostran M, Erić S, Kuzmanovski I, Vučićević K, Miljković B. Application of Counter-propagation Artificial Neural Networks in Prediction of Topiramate Concentration in Patients with Epilepsy. in Journal of Pharmacy and Pharmaceutical Sciences. 2015;18(5):856-862.
doi:10.18433/J33031 .

Jovanović, Marija, Sokić, Dragoslav, Grabnar, Iztok, Vovk, Tomaz, Prostran, Milica, Erić, Slavica, Kuzmanovski, Igor, Vučićević, Katarina, Miljković, Branislava, "Application of Counter-propagation Artificial Neural Networks in Prediction of Topiramate Concentration in Patients with Epilepsy" in Journal of Pharmacy and Pharmaceutical Sciences, 18, no. 5 (2015):856-862,
https://doi.org/10.18433/J33031 . .

TY  - JOUR
AU  - Colović, Jelena
AU  - Kalinić, Marko
AU  - Vemić, Ana
AU  - Erić, Slavica
AU  - Malenović, Anđelija
PY  - 2015
UR  - https://farfar.pharmacy.bg.ac.rs/handle/123456789/2365
AB  - The aim of this study was to systematically investigate the phenomena affecting the retention behavior of structurally diverse basic drugs in ion-interaction chromatographic systems with chaotropic additives. To this end, the influence of three factors was studied: pH value of the aqueous phase, concentration of sodium hexafluorophosphate, and content of acetonitrile in the mobile phase. Mobile phase pH was found to affect the thermodynamic equilibria in the studied system beyond its effects on the analytes' ionization state. Specifically, increasing pH from 2 to 4 led to longer retention times, even with analytes which remain completely protonated. An explanation for this phenomenon was sought by studying the adsorption behavior of acetonitrile and chaotropic additive onto stationary phase. It was shown that the magnitude of the developed surface potential, which significantly affects retention - increases with pH, and that this can be attributed to the larger surface excess of acetonitrile. To study how analytes' structural properties influence their retention, quantitative structure-retention modeling was performed next. A support vector machine regression model was developed, relating mobile phase constituents and structural descriptors with retention data. While the ETA_EtaP_B_RC and XlogP can be considered as molecular descriptors which describe factors affecting retention in any RP-HPLC system, TDB9p and RDF45p are molecular descriptors which account for spatial arrangement of polarizable atoms and they can clearly relate to analytes' behavior on the stationary phase surface, where the electrostatic potential develops. Complementarity of analytes' structure with that of the electric double layer can be seen as a key factor influencing their retention behavior. Structural diversity of analytes and good predictive capabilities over a range of experimental conditions make the established model a useful tool in predicting retention behavior in the studied chromatographic system.
PB  - Elsevier Science BV, Amsterdam
T2  - Journal of Chromatography A
T1  - Investigation into the phenomena affecting the retention behavior of basic analytes in chaotropic chromatography: Joint effects of the most relevant chromatographic factors and analytes' molecular properties
VL  - 1425
SP  - 150
EP  - 157
DO  - 10.1016/j.chroma.2015.11.027
ER  - 

@article{
author = "Colović, Jelena and Kalinić, Marko and Vemić, Ana and Erić, Slavica and Malenović, Anđelija",
year = "2015",
abstract = "The aim of this study was to systematically investigate the phenomena affecting the retention behavior of structurally diverse basic drugs in ion-interaction chromatographic systems with chaotropic additives. To this end, the influence of three factors was studied: pH value of the aqueous phase, concentration of sodium hexafluorophosphate, and content of acetonitrile in the mobile phase. Mobile phase pH was found to affect the thermodynamic equilibria in the studied system beyond its effects on the analytes' ionization state. Specifically, increasing pH from 2 to 4 led to longer retention times, even with analytes which remain completely protonated. An explanation for this phenomenon was sought by studying the adsorption behavior of acetonitrile and chaotropic additive onto stationary phase. It was shown that the magnitude of the developed surface potential, which significantly affects retention - increases with pH, and that this can be attributed to the larger surface excess of acetonitrile. To study how analytes' structural properties influence their retention, quantitative structure-retention modeling was performed next. A support vector machine regression model was developed, relating mobile phase constituents and structural descriptors with retention data. While the ETA_EtaP_B_RC and XlogP can be considered as molecular descriptors which describe factors affecting retention in any RP-HPLC system, TDB9p and RDF45p are molecular descriptors which account for spatial arrangement of polarizable atoms and they can clearly relate to analytes' behavior on the stationary phase surface, where the electrostatic potential develops. Complementarity of analytes' structure with that of the electric double layer can be seen as a key factor influencing their retention behavior. Structural diversity of analytes and good predictive capabilities over a range of experimental conditions make the established model a useful tool in predicting retention behavior in the studied chromatographic system.",
publisher = "Elsevier Science BV, Amsterdam",
journal = "Journal of Chromatography A",
title = "Investigation into the phenomena affecting the retention behavior of basic analytes in chaotropic chromatography: Joint effects of the most relevant chromatographic factors and analytes' molecular properties",
volume = "1425",
pages = "150-157",
doi = "10.1016/j.chroma.2015.11.027"
}

Colović, J., Kalinić, M., Vemić, A., Erić, S.,& Malenović, A.. (2015). Investigation into the phenomena affecting the retention behavior of basic analytes in chaotropic chromatography: Joint effects of the most relevant chromatographic factors and analytes' molecular properties. in Journal of Chromatography A
Elsevier Science BV, Amsterdam., 1425, 150-157.
https://doi.org/10.1016/j.chroma.2015.11.027

Colović J, Kalinić M, Vemić A, Erić S, Malenović A. Investigation into the phenomena affecting the retention behavior of basic analytes in chaotropic chromatography: Joint effects of the most relevant chromatographic factors and analytes' molecular properties. in Journal of Chromatography A. 2015;1425:150-157.
doi:10.1016/j.chroma.2015.11.027 .

Colović, Jelena, Kalinić, Marko, Vemić, Ana, Erić, Slavica, Malenović, Anđelija, "Investigation into the phenomena affecting the retention behavior of basic analytes in chaotropic chromatography: Joint effects of the most relevant chromatographic factors and analytes' molecular properties" in Journal of Chromatography A, 1425 (2015):150-157,
https://doi.org/10.1016/j.chroma.2015.11.027 . .

TY  - JOUR
AU  - Ranđelović, Jelena
AU  - Erić, Slavica
AU  - Savić, Vladimir
PY  - 2014
UR  - https://farfar.pharmacy.bg.ac.rs/handle/123456789/2222
AB  - In order to design a small molecule which potentially may interfere with CDK9/cyclin T1 complex formation and therefore influence its physiological role, a computational study of dynamics and druggability of CDK9 binding surface was conducted. Druggability estimates and pocket opening analyses indicated binding regions of cyclin T1 residues, Phe 146 and Lys 6, as starting points for the design of small molecules with the potential to inhibit the CDK9/cyclin T1 association. A pharmacophore model was created, based on these two residues and used to select potential inhibitor structures. Binding energies of the inhibitors were estimated with MM-GBSA. A good correlation of MM-GBSA energies and FTMap druggability predictions was observed. Amongst studied compounds a derivative of 2-amino-8-hydroxyquinoline was identified as the best potential candidate to inhibit CDK9/cyclin T1 interactions. 2014 Elsevier Inc. All rights reserved.
PB  - Elsevier Science Inc, New York
T2  - Journal of Molecular Graphics & Modelling
T1  - In silico design of small molecule inhibitors of CDK9/cyclin T1 interaction
VL  - 50
SP  - 100
EP  - 112
DO  - 10.1016/j.jmgm.2014.04.002
ER  - 

@article{
author = "Ranđelović, Jelena and Erić, Slavica and Savić, Vladimir",
year = "2014",
abstract = "In order to design a small molecule which potentially may interfere with CDK9/cyclin T1 complex formation and therefore influence its physiological role, a computational study of dynamics and druggability of CDK9 binding surface was conducted. Druggability estimates and pocket opening analyses indicated binding regions of cyclin T1 residues, Phe 146 and Lys 6, as starting points for the design of small molecules with the potential to inhibit the CDK9/cyclin T1 association. A pharmacophore model was created, based on these two residues and used to select potential inhibitor structures. Binding energies of the inhibitors were estimated with MM-GBSA. A good correlation of MM-GBSA energies and FTMap druggability predictions was observed. Amongst studied compounds a derivative of 2-amino-8-hydroxyquinoline was identified as the best potential candidate to inhibit CDK9/cyclin T1 interactions. 2014 Elsevier Inc. All rights reserved.",
publisher = "Elsevier Science Inc, New York",
journal = "Journal of Molecular Graphics & Modelling",
title = "In silico design of small molecule inhibitors of CDK9/cyclin T1 interaction",
volume = "50",
pages = "100-112",
doi = "10.1016/j.jmgm.2014.04.002"
}

Ranđelović, J., Erić, S.,& Savić, V.. (2014). In silico design of small molecule inhibitors of CDK9/cyclin T1 interaction. in Journal of Molecular Graphics & Modelling
Elsevier Science Inc, New York., 50, 100-112.
https://doi.org/10.1016/j.jmgm.2014.04.002

Ranđelović J, Erić S, Savić V. In silico design of small molecule inhibitors of CDK9/cyclin T1 interaction. in Journal of Molecular Graphics & Modelling. 2014;50:100-112.
doi:10.1016/j.jmgm.2014.04.002 .

Ranđelović, Jelena, Erić, Slavica, Savić, Vladimir, "In silico design of small molecule inhibitors of CDK9/cyclin T1 interaction" in Journal of Molecular Graphics & Modelling, 50 (2014):100-112,
https://doi.org/10.1016/j.jmgm.2014.04.002 . .

TY  - JOUR
AU  - Kozielewicz, Pawel
AU  - Paradowska, Katarzyna
AU  - Erić, Slavica
AU  - Wawer, Iwona
AU  - Zloh, Mire
PY  - 2014
UR  - https://farfar.pharmacy.bg.ac.rs/handle/123456789/2192
AB  - Alkaloid-rich extract from Uncaria tomentosa (cat's claw) has been reported to cause apoptosis in cancer lines. Oxindole pentacyclic alkaloids of the plant are responsible for this effect, yet their biological mechanism of action is not fully understood. In this work the set of these alkaloids underwent an extensive theoretical study with reverse virtual screening and molecular docking methods implemented in AutoDock, AutoDock Vina, and Molegro Virtual Docker. The results from these computational methods indicate that inhibition of several important targets including dihydrofolate reductase and mouse double minute 2 homolog (MDM2) may be responsible for the biological activity of the alkaloids. The docking results also show that the alkaloids can interact with Dvl-2, Akt-2, and leukotriene A4 hydrolase. Reverse virtual screening and molecular docking are valuable tools to aid identification of protein targets for bioactive hit molecules and could guide the design of in-depth biochemical activity tests and utilization of these alkaloids in anticancer drug development. .
PB  - Springer Wien, Wien
T2  - Monatshefte für Chemie Chemical Monthly
T1  - Insights into mechanism of anticancer activity of pentacyclic oxindole alkaloids of Uncaria tomentosa by means of a computational reverse virtual screening and molecular docking approach
VL  - 145
IS  - 7
SP  - 1201
EP  - 1211
DO  - 10.1007/s00706-014-1212-y
ER  - 

@article{
author = "Kozielewicz, Pawel and Paradowska, Katarzyna and Erić, Slavica and Wawer, Iwona and Zloh, Mire",
year = "2014",
abstract = "Alkaloid-rich extract from Uncaria tomentosa (cat's claw) has been reported to cause apoptosis in cancer lines. Oxindole pentacyclic alkaloids of the plant are responsible for this effect, yet their biological mechanism of action is not fully understood. In this work the set of these alkaloids underwent an extensive theoretical study with reverse virtual screening and molecular docking methods implemented in AutoDock, AutoDock Vina, and Molegro Virtual Docker. The results from these computational methods indicate that inhibition of several important targets including dihydrofolate reductase and mouse double minute 2 homolog (MDM2) may be responsible for the biological activity of the alkaloids. The docking results also show that the alkaloids can interact with Dvl-2, Akt-2, and leukotriene A4 hydrolase. Reverse virtual screening and molecular docking are valuable tools to aid identification of protein targets for bioactive hit molecules and could guide the design of in-depth biochemical activity tests and utilization of these alkaloids in anticancer drug development. .",
publisher = "Springer Wien, Wien",
journal = "Monatshefte für Chemie Chemical Monthly",
title = "Insights into mechanism of anticancer activity of pentacyclic oxindole alkaloids of Uncaria tomentosa by means of a computational reverse virtual screening and molecular docking approach",
volume = "145",
number = "7",
pages = "1201-1211",
doi = "10.1007/s00706-014-1212-y"
}

Kozielewicz, P., Paradowska, K., Erić, S., Wawer, I.,& Zloh, M.. (2014). Insights into mechanism of anticancer activity of pentacyclic oxindole alkaloids of Uncaria tomentosa by means of a computational reverse virtual screening and molecular docking approach. in Monatshefte für Chemie Chemical Monthly
Springer Wien, Wien., 145(7), 1201-1211.
https://doi.org/10.1007/s00706-014-1212-y

Kozielewicz P, Paradowska K, Erić S, Wawer I, Zloh M. Insights into mechanism of anticancer activity of pentacyclic oxindole alkaloids of Uncaria tomentosa by means of a computational reverse virtual screening and molecular docking approach. in Monatshefte für Chemie Chemical Monthly. 2014;145(7):1201-1211.
doi:10.1007/s00706-014-1212-y .

Kozielewicz, Pawel, Paradowska, Katarzyna, Erić, Slavica, Wawer, Iwona, Zloh, Mire, "Insights into mechanism of anticancer activity of pentacyclic oxindole alkaloids of Uncaria tomentosa by means of a computational reverse virtual screening and molecular docking approach" in Monatshefte für Chemie Chemical Monthly, 145, no. 7 (2014):1201-1211,
https://doi.org/10.1007/s00706-014-1212-y . .

TY  - JOUR
AU  - Kalinić, Marko
AU  - Zloh, Mire
AU  - Erić, Slavica
PY  - 2014
UR  - https://farfar.pharmacy.bg.ac.rs/handle/123456789/2140
AB  - Enhancer of Zeste Homolog 2 (EZH2) is a SET domain protein lysine methyltransferase (PKMT) which has recently emerged as a chemically tractable and therapeutically promising epigenetic target, evidenced by the discovery and characterization of potent and highly selective EZH2 inhibitors. However, no experimental structures of the inhibitors co-crystallized to EZH2 have been resolved, and the structural basis for their activity and selectivity remains unknown. Considering the need to minimize cross-reactivity between prospective PKMT inhibitors, much can be learned from understanding the molecular basis for selective inhibition of EZH2. Thus, to elucidate the binding of small-molecule inhibitors to EZH2, we have developed a model of its fully-formed cofactor binding site and used it to carry out molecular dynamics simulations of protein-ligand complexes, followed by molecular mechanics/generalized born surface area calculations. The obtained results are in good agreement with biochemical inhibition data and reflect the structure-activity relationships of known ligands. Our findings suggest that the variable and flexible post-SET domain plays an important role in inhibitor binding, allowing possibly distinct binding modes of inhibitors with only small variations in their structure. Insights from this study present a good basis for design of novel and optimization of existing compounds targeting the cofactor binding site of EZH2.
PB  - Springer, Dordrecht
T2  - Journal of Computer-Aided Molecular Design
T1  - Structural insights into binding of small molecule inhibitors to Enhancer of Zeste Homolog 2
VL  - 28
IS  - 11
SP  - 1109
EP  - 1128
DO  - 10.1007/s10822-014-9788-1
ER  - 

@article{
author = "Kalinić, Marko and Zloh, Mire and Erić, Slavica",
year = "2014",
abstract = "Enhancer of Zeste Homolog 2 (EZH2) is a SET domain protein lysine methyltransferase (PKMT) which has recently emerged as a chemically tractable and therapeutically promising epigenetic target, evidenced by the discovery and characterization of potent and highly selective EZH2 inhibitors. However, no experimental structures of the inhibitors co-crystallized to EZH2 have been resolved, and the structural basis for their activity and selectivity remains unknown. Considering the need to minimize cross-reactivity between prospective PKMT inhibitors, much can be learned from understanding the molecular basis for selective inhibition of EZH2. Thus, to elucidate the binding of small-molecule inhibitors to EZH2, we have developed a model of its fully-formed cofactor binding site and used it to carry out molecular dynamics simulations of protein-ligand complexes, followed by molecular mechanics/generalized born surface area calculations. The obtained results are in good agreement with biochemical inhibition data and reflect the structure-activity relationships of known ligands. Our findings suggest that the variable and flexible post-SET domain plays an important role in inhibitor binding, allowing possibly distinct binding modes of inhibitors with only small variations in their structure. Insights from this study present a good basis for design of novel and optimization of existing compounds targeting the cofactor binding site of EZH2.",
publisher = "Springer, Dordrecht",
journal = "Journal of Computer-Aided Molecular Design",
title = "Structural insights into binding of small molecule inhibitors to Enhancer of Zeste Homolog 2",
volume = "28",
number = "11",
pages = "1109-1128",
doi = "10.1007/s10822-014-9788-1"
}

Kalinić, M., Zloh, M.,& Erić, S.. (2014). Structural insights into binding of small molecule inhibitors to Enhancer of Zeste Homolog 2. in Journal of Computer-Aided Molecular Design
Springer, Dordrecht., 28(11), 1109-1128.
https://doi.org/10.1007/s10822-014-9788-1

Kalinić M, Zloh M, Erić S. Structural insights into binding of small molecule inhibitors to Enhancer of Zeste Homolog 2. in Journal of Computer-Aided Molecular Design. 2014;28(11):1109-1128.
doi:10.1007/s10822-014-9788-1 .

Kalinić, Marko, Zloh, Mire, Erić, Slavica, "Structural insights into binding of small molecule inhibitors to Enhancer of Zeste Homolog 2" in Journal of Computer-Aided Molecular Design, 28, no. 11 (2014):1109-1128,
https://doi.org/10.1007/s10822-014-9788-1 . .

TY  - JOUR
AU  - Erić, Slavica
AU  - Kalinić, Marko
AU  - Ilić, K.
AU  - Zloh, Mire
PY  - 2014
UR  - https://farfar.pharmacy.bg.ac.rs/handle/123456789/2133
AB  - P-glycoprotein (P-gp/ABCB1) and breast cancer resistance protein (BCRP/ABCG2) are two members of the adenosine triphosphate (ATP) binding cassette (ABC) family of transporters which function as membrane efflux transporters and display considerable substrate promiscuity. Both are known to significantly influence the absorption, distribution and elimination of drugs, mediate drug-drug interactions and contribute to multiple drug resistance (MDR) of cancer cells. Correspondingly, timely characterization of the interaction of novel leads and drug candidates with these two transporters is of great importance. In this study, several computational classification models for prediction of transport and inhibition of P-gp and BCRP, respectively, were developed based on newly compiled and critically evaluated experimental data. Artificial neural network (ANN) and support vector machine (SVM) ensemble based models were explored, as well as knowledge-based approaches to descriptor selection. The average overall classification accuracy of best performing models was 82% for P-gp transport, 88% for BCRP transport, 89% for P-gp inhibition and 87% for BCRP inhibition, determined across an array of different test sets. An analysis of substrate overlap between P-gp and BCRP was also performed. The accuracy, simplicity and interpretability of the proposed models suggest that they could be of significant utility in the drug discovery and development settings.
PB  - Taylor & Francis Ltd, Abingdon
T2  - Saudi Pharmaceutical Journal
T1  - Computational classification models for predicting the interaction of drugs with P-glycoprotein and breast cancer resistance protein
VL  - 25
IS  - 12
SP  - 955
EP  - 982
DO  - 10.1080/1062936X.2014.976265
ER  - 

@article{
author = "Erić, Slavica and Kalinić, Marko and Ilić, K. and Zloh, Mire",
year = "2014",
abstract = "P-glycoprotein (P-gp/ABCB1) and breast cancer resistance protein (BCRP/ABCG2) are two members of the adenosine triphosphate (ATP) binding cassette (ABC) family of transporters which function as membrane efflux transporters and display considerable substrate promiscuity. Both are known to significantly influence the absorption, distribution and elimination of drugs, mediate drug-drug interactions and contribute to multiple drug resistance (MDR) of cancer cells. Correspondingly, timely characterization of the interaction of novel leads and drug candidates with these two transporters is of great importance. In this study, several computational classification models for prediction of transport and inhibition of P-gp and BCRP, respectively, were developed based on newly compiled and critically evaluated experimental data. Artificial neural network (ANN) and support vector machine (SVM) ensemble based models were explored, as well as knowledge-based approaches to descriptor selection. The average overall classification accuracy of best performing models was 82% for P-gp transport, 88% for BCRP transport, 89% for P-gp inhibition and 87% for BCRP inhibition, determined across an array of different test sets. An analysis of substrate overlap between P-gp and BCRP was also performed. The accuracy, simplicity and interpretability of the proposed models suggest that they could be of significant utility in the drug discovery and development settings.",
publisher = "Taylor & Francis Ltd, Abingdon",
journal = "Saudi Pharmaceutical Journal",
title = "Computational classification models for predicting the interaction of drugs with P-glycoprotein and breast cancer resistance protein",
volume = "25",
number = "12",
pages = "955-982",
doi = "10.1080/1062936X.2014.976265"
}

Erić, S., Kalinić, M., Ilić, K.,& Zloh, M.. (2014). Computational classification models for predicting the interaction of drugs with P-glycoprotein and breast cancer resistance protein. in Saudi Pharmaceutical Journal
Taylor & Francis Ltd, Abingdon., 25(12), 955-982.
https://doi.org/10.1080/1062936X.2014.976265

Erić S, Kalinić M, Ilić K, Zloh M. Computational classification models for predicting the interaction of drugs with P-glycoprotein and breast cancer resistance protein. in Saudi Pharmaceutical Journal. 2014;25(12):955-982.
doi:10.1080/1062936X.2014.976265 .

Erić, Slavica, Kalinić, Marko, Ilić, K., Zloh, Mire, "Computational classification models for predicting the interaction of drugs with P-glycoprotein and breast cancer resistance protein" in Saudi Pharmaceutical Journal, 25, no. 12 (2014):955-982,
https://doi.org/10.1080/1062936X.2014.976265 . .

TY  - JOUR
AU  - Basić, J.
AU  - Kalinić, Marko
AU  - Ivković, Branka
AU  - Erić, Slavica
AU  - Milenković, Marina
AU  - Vladimirov, S.
AU  - Vujić, Zorica
PY  - 2014
UR  - https://farfar.pharmacy.bg.ac.rs/handle/123456789/2114
AB  - Twelve 2'-hydroxy chalcones were synthesized and their in vitro antibacterial activity was tested using eight standard strains of bacteria: S. aureus (ATCC 25923), S. epidermidis (ATCC 12228), B. subtilis (ATCC 6633), M. luteus (ATCC 10240), M. flavus (ATCC 9341), E. faecalis (ATCC 29212), K. pneumoniae (NCIMB 9111) and P. aeruginosa (ATCC 27853). All 2'-hydroxy chalcones have shown moderate to good antimicrobial activity, determined by microdilution method. QSAR analysis was performed for all the cases, R-2 = 0.918 - 0.997. The results of our QSAR analysis indicate that an alternative and complementary mechanism of action is a major determinant of 2'-hydroxy chalcone antibacterial efficiency. These chalcone derivatives posses the ability to act as bidendate chelating agents whereby the ketone moiety forms a coordinate bond and the 2'-hydroxy group forms a covalent bond with a corresponding metal ion. Chelate formation can disrupt the function of bacterial metalloproteins wich may affect the further growth of bacterial cells.
PB  - Inst Materials Physics, Bucharest
T2  - Digest Journal of Nanomaterials and Biostructures
T1  - Synthesis, QSAR analysis and mechanism of antybacterial activity of simple 2 '-hydroxy chalcones
VL  - 9
IS  - 4
SP  - 1537
EP  - 1546
UR  - https://hdl.handle.net/21.15107/rcub_farfar_2114
ER  - 

@article{
author = "Basić, J. and Kalinić, Marko and Ivković, Branka and Erić, Slavica and Milenković, Marina and Vladimirov, S. and Vujić, Zorica",
year = "2014",
abstract = "Twelve 2'-hydroxy chalcones were synthesized and their in vitro antibacterial activity was tested using eight standard strains of bacteria: S. aureus (ATCC 25923), S. epidermidis (ATCC 12228), B. subtilis (ATCC 6633), M. luteus (ATCC 10240), M. flavus (ATCC 9341), E. faecalis (ATCC 29212), K. pneumoniae (NCIMB 9111) and P. aeruginosa (ATCC 27853). All 2'-hydroxy chalcones have shown moderate to good antimicrobial activity, determined by microdilution method. QSAR analysis was performed for all the cases, R-2 = 0.918 - 0.997. The results of our QSAR analysis indicate that an alternative and complementary mechanism of action is a major determinant of 2'-hydroxy chalcone antibacterial efficiency. These chalcone derivatives posses the ability to act as bidendate chelating agents whereby the ketone moiety forms a coordinate bond and the 2'-hydroxy group forms a covalent bond with a corresponding metal ion. Chelate formation can disrupt the function of bacterial metalloproteins wich may affect the further growth of bacterial cells.",
publisher = "Inst Materials Physics, Bucharest",
journal = "Digest Journal of Nanomaterials and Biostructures",
title = "Synthesis, QSAR analysis and mechanism of antybacterial activity of simple 2 '-hydroxy chalcones",
volume = "9",
number = "4",
pages = "1537-1546",
url = "https://hdl.handle.net/21.15107/rcub_farfar_2114"
}

Basić, J., Kalinić, M., Ivković, B., Erić, S., Milenković, M., Vladimirov, S.,& Vujić, Z.. (2014). Synthesis, QSAR analysis and mechanism of antybacterial activity of simple 2 '-hydroxy chalcones. in Digest Journal of Nanomaterials and Biostructures
Inst Materials Physics, Bucharest., 9(4), 1537-1546.
https://hdl.handle.net/21.15107/rcub_farfar_2114

Basić J, Kalinić M, Ivković B, Erić S, Milenković M, Vladimirov S, Vujić Z. Synthesis, QSAR analysis and mechanism of antybacterial activity of simple 2 '-hydroxy chalcones. in Digest Journal of Nanomaterials and Biostructures. 2014;9(4):1537-1546.
https://hdl.handle.net/21.15107/rcub_farfar_2114 .

Basić, J., Kalinić, Marko, Ivković, Branka, Erić, Slavica, Milenković, Marina, Vladimirov, S., Vujić, Zorica, "Synthesis, QSAR analysis and mechanism of antybacterial activity of simple 2 '-hydroxy chalcones" in Digest Journal of Nanomaterials and Biostructures, 9, no. 4 (2014):1537-1546,
https://hdl.handle.net/21.15107/rcub_farfar_2114 .

TY  - JOUR
AU  - Erić, Slavica
AU  - Solmajer, Tom
AU  - Kotnik, Miha
AU  - Zloh, Mire
AU  - Agbaba, Danica
PY  - 2013
UR  - https://farfar.pharmacy.bg.ac.rs/handle/123456789/1984
AB  - Modeling of alpha(1a), alpha(1b), and alpha(1d) adrenergic receptor subtypes has been performed using InsightII software and bovine rhodopsin as a template. Adrenaline and noradrenaline, as endogenous agonists, were docked to validate the developed models, explore the putative binding sites, and calculate relative docking scores. alpha(1)-Adrenergic antagonists with the highest order of selectivity and activity at specific receptor subtypes were then chosen for docking into the corresponding receptor models. Docking simulations were performed using the FlexX module implemented in the Sybil program. PMF scoring functions of the obtained complexes calculated as relative to PMF scoring functions for noradrenaline-receptor subtype complexes were then used for correlation with selectivity on different alpha(1)-adrenergic subtypes. Good correlations were obtained for most receptor subtype-selectivity pairs: (1) using PMF scores calculated for ligands in complex with alpha(1a)-receptor subtype, r = 0.7503 for alpha(1a/1b) and r = 0.6336 for alpha(1a/1d) selectivity; (2) using PMF scores calculated for ligands in complex with alpha(1b) receptor subtype, r = 0.7632 for alpha(1a/1b) and r = 0.7061 for alpha(1b/1d) selectivity; (3) using PMF scores for ligands in complex with alpha(1d) receptor subtype, r = 0.7377 for alpha(1a/1d) and r = 0.9913 for alpha(1b/1d) selectivity.
PB  - Springer Wien, Wien
T2  - Monatshefte für Chemie Chemical Monthly
T1  - Study of the selectivity of alpha(1)-adrenergic antagonists by molecular modeling of alpha(1a)-, alpha(1b)-, and alpha(1d)-adrenergic receptor subtypes and docking simulations
VL  - 144
IS  - 6
SP  - 903
EP  - 912
DO  - 10.1007/s00706-013-0966-y
ER  - 

@article{
author = "Erić, Slavica and Solmajer, Tom and Kotnik, Miha and Zloh, Mire and Agbaba, Danica",
year = "2013",
abstract = "Modeling of alpha(1a), alpha(1b), and alpha(1d) adrenergic receptor subtypes has been performed using InsightII software and bovine rhodopsin as a template. Adrenaline and noradrenaline, as endogenous agonists, were docked to validate the developed models, explore the putative binding sites, and calculate relative docking scores. alpha(1)-Adrenergic antagonists with the highest order of selectivity and activity at specific receptor subtypes were then chosen for docking into the corresponding receptor models. Docking simulations were performed using the FlexX module implemented in the Sybil program. PMF scoring functions of the obtained complexes calculated as relative to PMF scoring functions for noradrenaline-receptor subtype complexes were then used for correlation with selectivity on different alpha(1)-adrenergic subtypes. Good correlations were obtained for most receptor subtype-selectivity pairs: (1) using PMF scores calculated for ligands in complex with alpha(1a)-receptor subtype, r = 0.7503 for alpha(1a/1b) and r = 0.6336 for alpha(1a/1d) selectivity; (2) using PMF scores calculated for ligands in complex with alpha(1b) receptor subtype, r = 0.7632 for alpha(1a/1b) and r = 0.7061 for alpha(1b/1d) selectivity; (3) using PMF scores for ligands in complex with alpha(1d) receptor subtype, r = 0.7377 for alpha(1a/1d) and r = 0.9913 for alpha(1b/1d) selectivity.",
publisher = "Springer Wien, Wien",
journal = "Monatshefte für Chemie Chemical Monthly",
title = "Study of the selectivity of alpha(1)-adrenergic antagonists by molecular modeling of alpha(1a)-, alpha(1b)-, and alpha(1d)-adrenergic receptor subtypes and docking simulations",
volume = "144",
number = "6",
pages = "903-912",
doi = "10.1007/s00706-013-0966-y"
}

Erić, S., Solmajer, T., Kotnik, M., Zloh, M.,& Agbaba, D.. (2013). Study of the selectivity of alpha(1)-adrenergic antagonists by molecular modeling of alpha(1a)-, alpha(1b)-, and alpha(1d)-adrenergic receptor subtypes and docking simulations. in Monatshefte für Chemie Chemical Monthly
Springer Wien, Wien., 144(6), 903-912.
https://doi.org/10.1007/s00706-013-0966-y

Erić S, Solmajer T, Kotnik M, Zloh M, Agbaba D. Study of the selectivity of alpha(1)-adrenergic antagonists by molecular modeling of alpha(1a)-, alpha(1b)-, and alpha(1d)-adrenergic receptor subtypes and docking simulations. in Monatshefte für Chemie Chemical Monthly. 2013;144(6):903-912.
doi:10.1007/s00706-013-0966-y .

Erić, Slavica, Solmajer, Tom, Kotnik, Miha, Zloh, Mire, Agbaba, Danica, "Study of the selectivity of alpha(1)-adrenergic antagonists by molecular modeling of alpha(1a)-, alpha(1b)-, and alpha(1d)-adrenergic receptor subtypes and docking simulations" in Monatshefte für Chemie Chemical Monthly, 144, no. 6 (2013):903-912,
https://doi.org/10.1007/s00706-013-0966-y . .