TY  - JOUR
AU  - Elek, Milica
AU  - Đoković, Nemanja
AU  - Frank, Annika
AU  - Oljačić, Slavica
AU  - Živković, Aleksandra
AU  - Nikolić, Katarina
AU  - Stark, Holger
PY  - 2021
UR  - https://farfar.pharmacy.bg.ac.rs/handle/123456789/3793
AB  - Dopamine is an important neurotransmitter in the human brain and its altered concentrations can lead to various neurological diseases. We studied the binding of novel compounds at the dopamine D2 (D2R) and D3 (D3R) receptor subtypes, which belong to the D2-like receptor family. The synthesis, in silico, and in vitro characterization of 10 dopamine receptor ligands were performed. Novel ligands were docked into the D2R and D3R crystal structures to examine the precise binding mode. A quantum mechanics/molecular mechanics study was performed to gain insights into the nature of the intermolecular interactions between the newly introduced pentafluorosulfanyl (SF5) moiety and D2R and D3R. A radioligand displacement assay determined that all of the ligands showed moderate-to-low nanomolar affinities at D2R and D3R, with a slight preference for D3R, which was confirmed in the in silico studies. N-{4-[4-(2-Methoxyphenyl)piperazin-1-yl]butyl}-4-(pentafluoro-λ6-sulfanyl)benzamide (7i) showed the highest D3R affinity and selectivity (pKi values of 7.14 [D2R] and 8.42 [D3R]).
PB  - Wiley-VCH Verlag
T2  - Archiv der Pharmazie
T1  - Synthesis, in silico, and in vitro studies of novel dopamine D2 and D3 receptor ligands
DO  - 10.1002/ardp.202000486
ER  - 

@article{
author = "Elek, Milica and Đoković, Nemanja and Frank, Annika and Oljačić, Slavica and Živković, Aleksandra and Nikolić, Katarina and Stark, Holger",
year = "2021",
abstract = "Dopamine is an important neurotransmitter in the human brain and its altered concentrations can lead to various neurological diseases. We studied the binding of novel compounds at the dopamine D2 (D2R) and D3 (D3R) receptor subtypes, which belong to the D2-like receptor family. The synthesis, in silico, and in vitro characterization of 10 dopamine receptor ligands were performed. Novel ligands were docked into the D2R and D3R crystal structures to examine the precise binding mode. A quantum mechanics/molecular mechanics study was performed to gain insights into the nature of the intermolecular interactions between the newly introduced pentafluorosulfanyl (SF5) moiety and D2R and D3R. A radioligand displacement assay determined that all of the ligands showed moderate-to-low nanomolar affinities at D2R and D3R, with a slight preference for D3R, which was confirmed in the in silico studies. N-{4-[4-(2-Methoxyphenyl)piperazin-1-yl]butyl}-4-(pentafluoro-λ6-sulfanyl)benzamide (7i) showed the highest D3R affinity and selectivity (pKi values of 7.14 [D2R] and 8.42 [D3R]).",
publisher = "Wiley-VCH Verlag",
journal = "Archiv der Pharmazie",
title = "Synthesis, in silico, and in vitro studies of novel dopamine D2 and D3 receptor ligands",
doi = "10.1002/ardp.202000486"
}

Elek, M., Đoković, N., Frank, A., Oljačić, S., Živković, A., Nikolić, K.,& Stark, H.. (2021). Synthesis, in silico, and in vitro studies of novel dopamine D2 and D3 receptor ligands. in Archiv der Pharmazie
Wiley-VCH Verlag..
https://doi.org/10.1002/ardp.202000486

Elek M, Đoković N, Frank A, Oljačić S, Živković A, Nikolić K, Stark H. Synthesis, in silico, and in vitro studies of novel dopamine D2 and D3 receptor ligands. in Archiv der Pharmazie. 2021;.
doi:10.1002/ardp.202000486 .

Elek, Milica, Đoković, Nemanja, Frank, Annika, Oljačić, Slavica, Živković, Aleksandra, Nikolić, Katarina, Stark, Holger, "Synthesis, in silico, and in vitro studies of novel dopamine D2 and D3 receptor ligands" in Archiv der Pharmazie (2021),
https://doi.org/10.1002/ardp.202000486 . .

TY  - CONF
AU  - Elek, Milica
AU  - Frank, Annika
AU  - Đoković, Nemanja
AU  - Oljačić, Slavica
AU  - Živković, Aleksandra
AU  - Nikolić, Katarina
AU  - Stark, Holger
PY  - 2019
UR  - https://farfar.pharmacy.bg.ac.rs/handle/123456789/4861
AB  - Dopamine receptors are divided into two subclasses: D1 like receptors (D1 and D5 subtypes) and D2 like
receptors (D2, D3 and D4) [1]. Based on a general pharmacophore [2] we introduced the pentafluorosulfanyl
moiety (SF5-) group as an interesting pharmacological tool to investigate D2 like receptors. This moiety
displays high electronegativity and lipophilicity, while being thermally stable [3] and more resistant to
hydrolysis in comparison to that of other polyfuorinated moieties (e.g. CF3 or OCF3). Four novel compounds
with SF5 substituent have been synthesized, in silico and in vitro tested in order to examine their affinity
and selectivity towards human dopamine D2 and D3 receptor subtypes. All compounds showed high affinity
in the nanomolar concentration ranges at both receptors with ST 2200 expressing highest selectivity. In
silico examination determined high values of coefficient of determination (R2) and Spearman correlation
coefficient revealed good correlation between in silico parameters and experimentally obtained Ki values.
These results show that pentafluorosulfanyl substituent is a highly suitable moiety for structural variations
that has to be further investigated and could serve as novel substituent in numerous compound classes.
PB  - Mu.Ta.Lig COST ACTION CA15135
PB  - Paul Ehrlich Euro-PhD Network
C3  - BOOK of ABSTRACTS MedChem19 Catanzaro
T1  - The SF5 moiety as promising substituent for the design of novel D2 and D3 receptors ligands
SP  - 66
EP  - 66
UR  - https://hdl.handle.net/21.15107/rcub_farfar_4861
ER  - 

@conference{
author = "Elek, Milica and Frank, Annika and Đoković, Nemanja and Oljačić, Slavica and Živković, Aleksandra and Nikolić, Katarina and Stark, Holger",
year = "2019",
abstract = "Dopamine receptors are divided into two subclasses: D1 like receptors (D1 and D5 subtypes) and D2 like
receptors (D2, D3 and D4) [1]. Based on a general pharmacophore [2] we introduced the pentafluorosulfanyl
moiety (SF5-) group as an interesting pharmacological tool to investigate D2 like receptors. This moiety
displays high electronegativity and lipophilicity, while being thermally stable [3] and more resistant to
hydrolysis in comparison to that of other polyfuorinated moieties (e.g. CF3 or OCF3). Four novel compounds
with SF5 substituent have been synthesized, in silico and in vitro tested in order to examine their affinity
and selectivity towards human dopamine D2 and D3 receptor subtypes. All compounds showed high affinity
in the nanomolar concentration ranges at both receptors with ST 2200 expressing highest selectivity. In
silico examination determined high values of coefficient of determination (R2) and Spearman correlation
coefficient revealed good correlation between in silico parameters and experimentally obtained Ki values.
These results show that pentafluorosulfanyl substituent is a highly suitable moiety for structural variations
that has to be further investigated and could serve as novel substituent in numerous compound classes.",
publisher = "Mu.Ta.Lig COST ACTION CA15135, Paul Ehrlich Euro-PhD Network",
journal = "BOOK of ABSTRACTS MedChem19 Catanzaro",
title = "The SF5 moiety as promising substituent for the design of novel D2 and D3 receptors ligands",
pages = "66-66",
url = "https://hdl.handle.net/21.15107/rcub_farfar_4861"
}

Elek, M., Frank, A., Đoković, N., Oljačić, S., Živković, A., Nikolić, K.,& Stark, H.. (2019). The SF5 moiety as promising substituent for the design of novel D2 and D3 receptors ligands. in BOOK of ABSTRACTS MedChem19 Catanzaro
Mu.Ta.Lig COST ACTION CA15135., 66-66.
https://hdl.handle.net/21.15107/rcub_farfar_4861

Elek M, Frank A, Đoković N, Oljačić S, Živković A, Nikolić K, Stark H. The SF5 moiety as promising substituent for the design of novel D2 and D3 receptors ligands. in BOOK of ABSTRACTS MedChem19 Catanzaro. 2019;:66-66.
https://hdl.handle.net/21.15107/rcub_farfar_4861 .

Elek, Milica, Frank, Annika, Đoković, Nemanja, Oljačić, Slavica, Živković, Aleksandra, Nikolić, Katarina, Stark, Holger, "The SF5 moiety as promising substituent for the design of novel D2 and D3 receptors ligands" in BOOK of ABSTRACTS MedChem19 Catanzaro (2019):66-66,
https://hdl.handle.net/21.15107/rcub_farfar_4861 .

TY  - JOUR
AU  - Butini, Stefania
AU  - Nikolić, Katarina
AU  - Kassel, S.
AU  - Brueckmann, H.
AU  - Filipić, Slavica
AU  - Agbaba, Danica
AU  - Gemma, S.
AU  - Brogi, S.
AU  - Brindisi, M.
AU  - Campiani, G.
AU  - Stark, Holger
PY  - 2016
UR  - https://farfar.pharmacy.bg.ac.rs/handle/123456789/2738
AB  - Most neurological diseases have a multifactorial nature and the number of molecular mechanisms discovered as underpinning these diseases is continuously evolving. The old concept of developing selective agents for a single target does not fit with the medical need of most neurological diseases. The development of designed multiple ligands holds great promises and appears as the next step in drug development for the treatment of these multifactorial diseases. Dopamine and its five receptor subtypes are intimately involved in numerous neurological disorders. Dopamine receptor ligands display a high degree of cross interactions with many other targets including G-protein coupled receptors, transporters, enzymes and ion channels. For brain disorders like Parkinson's disease, schizophrenia and depression the dopaminergic system, being intertwined with many other signaling systems, plays a key role in pathogenesis and therapy. The concept of designed multiple ligands and polypharmacology, which perfectly meets the therapeutic needs for these brain disorders, is herein discussed as a general ligand-based concept while focusing on dopaminergic agents and receptor subtypes in particular.
PB  - Pergamon-Elsevier Science Ltd, Oxford
T2  - Progress in Neurobiology
T1  - Polypharmacology of dopamine receptor ligands
VL  - 142
SP  - 68
EP  - 103
DO  - 10.1016/j.pneurobio.2016.03.011
ER  - 

@article{
author = "Butini, Stefania and Nikolić, Katarina and Kassel, S. and Brueckmann, H. and Filipić, Slavica and Agbaba, Danica and Gemma, S. and Brogi, S. and Brindisi, M. and Campiani, G. and Stark, Holger",
year = "2016",
abstract = "Most neurological diseases have a multifactorial nature and the number of molecular mechanisms discovered as underpinning these diseases is continuously evolving. The old concept of developing selective agents for a single target does not fit with the medical need of most neurological diseases. The development of designed multiple ligands holds great promises and appears as the next step in drug development for the treatment of these multifactorial diseases. Dopamine and its five receptor subtypes are intimately involved in numerous neurological disorders. Dopamine receptor ligands display a high degree of cross interactions with many other targets including G-protein coupled receptors, transporters, enzymes and ion channels. For brain disorders like Parkinson's disease, schizophrenia and depression the dopaminergic system, being intertwined with many other signaling systems, plays a key role in pathogenesis and therapy. The concept of designed multiple ligands and polypharmacology, which perfectly meets the therapeutic needs for these brain disorders, is herein discussed as a general ligand-based concept while focusing on dopaminergic agents and receptor subtypes in particular.",
publisher = "Pergamon-Elsevier Science Ltd, Oxford",
journal = "Progress in Neurobiology",
title = "Polypharmacology of dopamine receptor ligands",
volume = "142",
pages = "68-103",
doi = "10.1016/j.pneurobio.2016.03.011"
}

Butini, S., Nikolić, K., Kassel, S., Brueckmann, H., Filipić, S., Agbaba, D., Gemma, S., Brogi, S., Brindisi, M., Campiani, G.,& Stark, H.. (2016). Polypharmacology of dopamine receptor ligands. in Progress in Neurobiology
Pergamon-Elsevier Science Ltd, Oxford., 142, 68-103.
https://doi.org/10.1016/j.pneurobio.2016.03.011

Butini S, Nikolić K, Kassel S, Brueckmann H, Filipić S, Agbaba D, Gemma S, Brogi S, Brindisi M, Campiani G, Stark H. Polypharmacology of dopamine receptor ligands. in Progress in Neurobiology. 2016;142:68-103.
doi:10.1016/j.pneurobio.2016.03.011 .

Butini, Stefania, Nikolić, Katarina, Kassel, S., Brueckmann, H., Filipić, Slavica, Agbaba, Danica, Gemma, S., Brogi, S., Brindisi, M., Campiani, G., Stark, Holger, "Polypharmacology of dopamine receptor ligands" in Progress in Neurobiology, 142 (2016):68-103,
https://doi.org/10.1016/j.pneurobio.2016.03.011 . .

TY  - JOUR
AU  - Khanfar, Mohammad A.
AU  - Affini, Anna
AU  - Lutsenko, Kiril
AU  - Nikolić, Katarina
AU  - Butini, Stefania
AU  - Stark, Holger
PY  - 2016
UR  - https://farfar.pharmacy.bg.ac.rs/handle/123456789/2547
AB  - With the very recent market approval of pitolisant (Wakix (R)), the interest in clinical applications of novel multifunctional histamine H-3 receptor antagonists has clearly increased. Since histamine H-3 receptor antagonists in clinical development have been tested for a variety of different indications, the combination of pharmacological properties in one molecule for improved pharmacological effects and reduced unwanted side-effects is rationally based on the increasing knowledge on the complex neurotransmitter regulations. The polypharmacological approaches on histamine H-3 receptor antagonists on different G-protein coupled receptors, transporters, enzymes as well as on NO-signaling mechanism are described, supported with some lead structures.
PB  - Frontiers Media Sa, Lausanne
T2  - Frontiers in Neuroscience
T1  - Multiple Targeting Approaches on Histamine H-3 Receptor Antagonists
VL  - 10
DO  - 10.3389/fnins.2016.00201
ER  - 

@article{
author = "Khanfar, Mohammad A. and Affini, Anna and Lutsenko, Kiril and Nikolić, Katarina and Butini, Stefania and Stark, Holger",
year = "2016",
abstract = "With the very recent market approval of pitolisant (Wakix (R)), the interest in clinical applications of novel multifunctional histamine H-3 receptor antagonists has clearly increased. Since histamine H-3 receptor antagonists in clinical development have been tested for a variety of different indications, the combination of pharmacological properties in one molecule for improved pharmacological effects and reduced unwanted side-effects is rationally based on the increasing knowledge on the complex neurotransmitter regulations. The polypharmacological approaches on histamine H-3 receptor antagonists on different G-protein coupled receptors, transporters, enzymes as well as on NO-signaling mechanism are described, supported with some lead structures.",
publisher = "Frontiers Media Sa, Lausanne",
journal = "Frontiers in Neuroscience",
title = "Multiple Targeting Approaches on Histamine H-3 Receptor Antagonists",
volume = "10",
doi = "10.3389/fnins.2016.00201"
}

Khanfar, M. A., Affini, A., Lutsenko, K., Nikolić, K., Butini, S.,& Stark, H.. (2016). Multiple Targeting Approaches on Histamine H-3 Receptor Antagonists. in Frontiers in Neuroscience
Frontiers Media Sa, Lausanne., 10.
https://doi.org/10.3389/fnins.2016.00201

Khanfar MA, Affini A, Lutsenko K, Nikolić K, Butini S, Stark H. Multiple Targeting Approaches on Histamine H-3 Receptor Antagonists. in Frontiers in Neuroscience. 2016;10.
doi:10.3389/fnins.2016.00201 .

Khanfar, Mohammad A., Affini, Anna, Lutsenko, Kiril, Nikolić, Katarina, Butini, Stefania, Stark, Holger, "Multiple Targeting Approaches on Histamine H-3 Receptor Antagonists" in Frontiers in Neuroscience, 10 (2016),
https://doi.org/10.3389/fnins.2016.00201 . .

TY  - JOUR
AU  - Nikolić, Katarina
AU  - Agbaba, Danica
AU  - Stark, Holger
PY  - 2015
UR  - https://farfar.pharmacy.bg.ac.rs/handle/123456789/2402
AB  - In an effort to design dual acting compounds enhancing histaminergic neurotransmission in the central nervous system, a novel class of 35 non-imidazole histamine H-3 receptor (H3R) antagonists that simultaneously possess strong inhibitory potency on catabolic histamine N-methyltransferase (HMT), have been examined by 3D-QSAR study. For improved understanding, the crucial chemical functionalities for combined H3R/HMT activities 3D-QSAR pharmacophore models (H3R: R-2 (0.98), Q(2)(0.94), RMSE (0.171); and HMT: R-2 (0.80), Q(2) (0.60), RMSE (0.159) were developed. Pharmacophore for H3R antagonistic activity mainly differs from pharmacophore for HMT inhibiting activity in presence of specific lipophilic/steric components of the H3R pharmacophore, H-bond accepting components of the H3R pharmacophore, H-bond donating components of the HMT pharmacophore, and longer optimal distance between H-bond donor and steric hot spots in the H3R pharmacophore than in the HMT pharmacophore. Formed 3D-QSAR models were applied for design of novel piperidino-aminoquinoline hybrids as multitarget H3R/HMT ligands with potential impact in therapy of sleep-wake disorders and cognitive impairment. Designed compounds with 3D-QSAR predicted pKi (H3R) > 9.6 and (pKi (H3R) + pIC(50)(HMT)) > 16.8 were selected for further profiling. Virtual screening of ZINC database is performed against the most promising H3R/HMT ligand and top ranked compounds are tested by both 3D-QSAR models.
PB  - Elsevier Science BV, Amsterdam
T2  - Journal of the Taiwan Institute of Chemical Engineers
T1  - Pharmacophore modeling, drug design and virtual screening on multi-targeting procognitive agents approaching histaminergic pathways
VL  - 46
SP  - 15
EP  - 29
DO  - 10.1016/j.jtice.2014.09.017
ER  - 

@article{
author = "Nikolić, Katarina and Agbaba, Danica and Stark, Holger",
year = "2015",
abstract = "In an effort to design dual acting compounds enhancing histaminergic neurotransmission in the central nervous system, a novel class of 35 non-imidazole histamine H-3 receptor (H3R) antagonists that simultaneously possess strong inhibitory potency on catabolic histamine N-methyltransferase (HMT), have been examined by 3D-QSAR study. For improved understanding, the crucial chemical functionalities for combined H3R/HMT activities 3D-QSAR pharmacophore models (H3R: R-2 (0.98), Q(2)(0.94), RMSE (0.171); and HMT: R-2 (0.80), Q(2) (0.60), RMSE (0.159) were developed. Pharmacophore for H3R antagonistic activity mainly differs from pharmacophore for HMT inhibiting activity in presence of specific lipophilic/steric components of the H3R pharmacophore, H-bond accepting components of the H3R pharmacophore, H-bond donating components of the HMT pharmacophore, and longer optimal distance between H-bond donor and steric hot spots in the H3R pharmacophore than in the HMT pharmacophore. Formed 3D-QSAR models were applied for design of novel piperidino-aminoquinoline hybrids as multitarget H3R/HMT ligands with potential impact in therapy of sleep-wake disorders and cognitive impairment. Designed compounds with 3D-QSAR predicted pKi (H3R) > 9.6 and (pKi (H3R) + pIC(50)(HMT)) > 16.8 were selected for further profiling. Virtual screening of ZINC database is performed against the most promising H3R/HMT ligand and top ranked compounds are tested by both 3D-QSAR models.",
publisher = "Elsevier Science BV, Amsterdam",
journal = "Journal of the Taiwan Institute of Chemical Engineers",
title = "Pharmacophore modeling, drug design and virtual screening on multi-targeting procognitive agents approaching histaminergic pathways",
volume = "46",
pages = "15-29",
doi = "10.1016/j.jtice.2014.09.017"
}

Nikolić, K., Agbaba, D.,& Stark, H.. (2015). Pharmacophore modeling, drug design and virtual screening on multi-targeting procognitive agents approaching histaminergic pathways. in Journal of the Taiwan Institute of Chemical Engineers
Elsevier Science BV, Amsterdam., 46, 15-29.
https://doi.org/10.1016/j.jtice.2014.09.017

Nikolić K, Agbaba D, Stark H. Pharmacophore modeling, drug design and virtual screening on multi-targeting procognitive agents approaching histaminergic pathways. in Journal of the Taiwan Institute of Chemical Engineers. 2015;46:15-29.
doi:10.1016/j.jtice.2014.09.017 .

Nikolić, Katarina, Agbaba, Danica, Stark, Holger, "Pharmacophore modeling, drug design and virtual screening on multi-targeting procognitive agents approaching histaminergic pathways" in Journal of the Taiwan Institute of Chemical Engineers, 46 (2015):15-29,
https://doi.org/10.1016/j.jtice.2014.09.017 . .

TY  - JOUR
AU  - Nikolić, Katarina
AU  - Mavridis, Lazaros
AU  - Bautista-Aguilera, Oscar M.
AU  - Marco-Contelles, Jose
AU  - Stark, Holger
AU  - Carreiras, Maria do Carmo
AU  - Rossi, Ilaria
AU  - Massarelli, Paola
AU  - Agbaba, Danica
AU  - Ramsay, Rona R.
AU  - Mitchell, John B. O.
PY  - 2015
UR  - https://farfar.pharmacy.bg.ac.rs/handle/123456789/2395
AB  - Recently developed multi-targeted ligands are novel drug candidates able to interact with monoamine oxidase A and B; acetylcholinesterase and butyrylcholinesterase; or with histamine N-methyltransferase and histamine H-3-receptor (H3R). These proteins are drug targets in the treatment of depression, Alzheimer's disease, obsessive disorders, and Parkinson's disease. A probabilistic method, the Parzen-Rosenblatt window approach, was used to build a "predictor" model using data collected from the ChEMBL database. The model can be used to predict both the primary pharmaceutical target and off-targets of a compound based on its structure. Molecular structures were represented based on the circular fingerprint methodology. The same approach was used to build a "predictor" model from the DrugBank dataset to determine the main pharmacological groups of the compound. The study of off-target interactions is now recognised as crucial to the understanding of both drug action and toxicology. Primary pharmaceutical targets and off-targets for the novel multi-target ligands were examined by use of the developed cheminformatic method. Several multi-target ligands were selected for further study, as compounds with possible additional beneficial pharmacological activities. The cheminformatic targets identifications were in agreement with four 3D-QSAR (H3R/D1R/D2R/5-HT2aR) models and by in vitro assays for serotonin 5-HT1a and 5-HT2a receptor binding of the most promising ligand (71/MBA-VEG8).
PB  - Springer, Dordrecht
T2  - Journal of Computer-Aided Molecular Design
T1  - Predicting targets of compounds against neurological diseases using cheminformatic methodology
VL  - 29
IS  - 2
SP  - 183
EP  - 198
DO  - 10.1007/s10822-014-9816-1
ER  - 

@article{
author = "Nikolić, Katarina and Mavridis, Lazaros and Bautista-Aguilera, Oscar M. and Marco-Contelles, Jose and Stark, Holger and Carreiras, Maria do Carmo and Rossi, Ilaria and Massarelli, Paola and Agbaba, Danica and Ramsay, Rona R. and Mitchell, John B. O.",
year = "2015",
abstract = "Recently developed multi-targeted ligands are novel drug candidates able to interact with monoamine oxidase A and B; acetylcholinesterase and butyrylcholinesterase; or with histamine N-methyltransferase and histamine H-3-receptor (H3R). These proteins are drug targets in the treatment of depression, Alzheimer's disease, obsessive disorders, and Parkinson's disease. A probabilistic method, the Parzen-Rosenblatt window approach, was used to build a "predictor" model using data collected from the ChEMBL database. The model can be used to predict both the primary pharmaceutical target and off-targets of a compound based on its structure. Molecular structures were represented based on the circular fingerprint methodology. The same approach was used to build a "predictor" model from the DrugBank dataset to determine the main pharmacological groups of the compound. The study of off-target interactions is now recognised as crucial to the understanding of both drug action and toxicology. Primary pharmaceutical targets and off-targets for the novel multi-target ligands were examined by use of the developed cheminformatic method. Several multi-target ligands were selected for further study, as compounds with possible additional beneficial pharmacological activities. The cheminformatic targets identifications were in agreement with four 3D-QSAR (H3R/D1R/D2R/5-HT2aR) models and by in vitro assays for serotonin 5-HT1a and 5-HT2a receptor binding of the most promising ligand (71/MBA-VEG8).",
publisher = "Springer, Dordrecht",
journal = "Journal of Computer-Aided Molecular Design",
title = "Predicting targets of compounds against neurological diseases using cheminformatic methodology",
volume = "29",
number = "2",
pages = "183-198",
doi = "10.1007/s10822-014-9816-1"
}

Nikolić, K., Mavridis, L., Bautista-Aguilera, O. M., Marco-Contelles, J., Stark, H., Carreiras, M. d. C., Rossi, I., Massarelli, P., Agbaba, D., Ramsay, R. R.,& Mitchell, J. B. O.. (2015). Predicting targets of compounds against neurological diseases using cheminformatic methodology. in Journal of Computer-Aided Molecular Design
Springer, Dordrecht., 29(2), 183-198.
https://doi.org/10.1007/s10822-014-9816-1

Nikolić K, Mavridis L, Bautista-Aguilera OM, Marco-Contelles J, Stark H, Carreiras MDC, Rossi I, Massarelli P, Agbaba D, Ramsay RR, Mitchell JBO. Predicting targets of compounds against neurological diseases using cheminformatic methodology. in Journal of Computer-Aided Molecular Design. 2015;29(2):183-198.
doi:10.1007/s10822-014-9816-1 .

Nikolić, Katarina, Mavridis, Lazaros, Bautista-Aguilera, Oscar M., Marco-Contelles, Jose, Stark, Holger, Carreiras, Maria do Carmo, Rossi, Ilaria, Massarelli, Paola, Agbaba, Danica, Ramsay, Rona R., Mitchell, John B. O., "Predicting targets of compounds against neurological diseases using cheminformatic methodology" in Journal of Computer-Aided Molecular Design, 29, no. 2 (2015):183-198,
https://doi.org/10.1007/s10822-014-9816-1 . .

TY  - JOUR
AU  - Nikolić, Katarina
AU  - Filipić, Slavica
AU  - Agbaba, Danica
AU  - Stark, Holger
PY  - 2014
UR  - https://farfar.pharmacy.bg.ac.rs/handle/123456789/2196
AB  - The histamine H-3 receptor (H3R) is an important modulator of numerous central control mechanisms. Novel lead optimizations for H3R antagonists/inverse agonists involved studies of structure-activity relationships, cross-affinities, and pharmacokinetic properties of promising ligands. Blockade of inhibitory histamine H-3 autoreceptors reinforces histaminergic transmission, while antagonism of H-3 heteroreceptors accelerates the corticolimbic liberation of acetylcholine, norepinephrine, glutamate, dopamine, serotonin and gamma-aminobutyric acid (GABA). The H3R positioned at numerous neurotransmission crossroads indicates therapeutic applications of small-molecule H3R modulators in a number of psychiatric and neurodegenerative diseases with various clinical candidates available. Dual target drugs displaying H3R antagonism/inverse agonism with inhibition of acetylcholine esterase (AChE), histamine N-methyltransferase (HMT), or serotonin transporter (SERT) are novel class of procognitive agents. Main chemical diversities, pharmacophores, and pharmacological profiles of procognitive agents acting as H3R antagonists/inverse agonists and dual H3R antagonists/inverse agonists with inhibiting activity on AChE, HMT, or SERT are highlighted here.
PB  - Wiley, Hoboken
T2  - CNS Neuroscience & Therapeutics
T1  - Procognitive Properties of Drugs with Single and Multitargeting H-3 Receptor Antagonist Activities
VL  - 20
IS  - 7
SP  - 613
EP  - 623
DO  - 10.1111/cns.12279
ER  - 

@article{
author = "Nikolić, Katarina and Filipić, Slavica and Agbaba, Danica and Stark, Holger",
year = "2014",
abstract = "The histamine H-3 receptor (H3R) is an important modulator of numerous central control mechanisms. Novel lead optimizations for H3R antagonists/inverse agonists involved studies of structure-activity relationships, cross-affinities, and pharmacokinetic properties of promising ligands. Blockade of inhibitory histamine H-3 autoreceptors reinforces histaminergic transmission, while antagonism of H-3 heteroreceptors accelerates the corticolimbic liberation of acetylcholine, norepinephrine, glutamate, dopamine, serotonin and gamma-aminobutyric acid (GABA). The H3R positioned at numerous neurotransmission crossroads indicates therapeutic applications of small-molecule H3R modulators in a number of psychiatric and neurodegenerative diseases with various clinical candidates available. Dual target drugs displaying H3R antagonism/inverse agonism with inhibition of acetylcholine esterase (AChE), histamine N-methyltransferase (HMT), or serotonin transporter (SERT) are novel class of procognitive agents. Main chemical diversities, pharmacophores, and pharmacological profiles of procognitive agents acting as H3R antagonists/inverse agonists and dual H3R antagonists/inverse agonists with inhibiting activity on AChE, HMT, or SERT are highlighted here.",
publisher = "Wiley, Hoboken",
journal = "CNS Neuroscience & Therapeutics",
title = "Procognitive Properties of Drugs with Single and Multitargeting H-3 Receptor Antagonist Activities",
volume = "20",
number = "7",
pages = "613-623",
doi = "10.1111/cns.12279"
}

Nikolić, K., Filipić, S., Agbaba, D.,& Stark, H.. (2014). Procognitive Properties of Drugs with Single and Multitargeting H-3 Receptor Antagonist Activities. in CNS Neuroscience & Therapeutics
Wiley, Hoboken., 20(7), 613-623.
https://doi.org/10.1111/cns.12279

Nikolić K, Filipić S, Agbaba D, Stark H. Procognitive Properties of Drugs with Single and Multitargeting H-3 Receptor Antagonist Activities. in CNS Neuroscience & Therapeutics. 2014;20(7):613-623.
doi:10.1111/cns.12279 .

Nikolić, Katarina, Filipić, Slavica, Agbaba, Danica, Stark, Holger, "Procognitive Properties of Drugs with Single and Multitargeting H-3 Receptor Antagonist Activities" in CNS Neuroscience & Therapeutics, 20, no. 7 (2014):613-623,
https://doi.org/10.1111/cns.12279 . .