TY  - CONF
AU  - Beljkaš, Milan
AU  - Rebić, Jelena
AU  - Radan, Milica
AU  - Đikić, Teodora
AU  - Oljačić, Slavica
AU  - Nikolić, Katarina
PY  - 2023
UR  - https://farfar.pharmacy.bg.ac.rs/handle/123456789/5043
AB  - Rho-associated coiled-coil kinases (ROCKs) are involved in essential
cellular functions such as adhesion, contraction, motility, proliferation, and cell
survival/apoptosis. Four ROCK inhibitors have already been approved by the FDA and
are used to treat glaucoma (ripasudil and netarsudil), cerebral vasospasm (fasudil), and
graft-versus-host disease (belumosudil). Recent studies have focused on exploring the
role of ROCK kinase inhibitors in cancer treatment and the development of new ROCK
inhibitors. The main objective of this study was to identify critical structural features
relevant to the inhibition of ROCK1 using a ligand-based 3D-QSAR (3D quantitative
structure-activity relationship) method. The 3D-QSAR model for ROCK1 was created
and validated using internal and external validation parameters (R2, Q2, R2pred, rm2, r/2m, 𝑟���������𝑚���������
2̅̅̅
and ∆r2m). The main structural features that correlate with the inhibition of ROCK1 were
identified (e.g., heterocycle with hydrogen donor group like nitrogen atom) and further
structural modifications of the ROCK1 inhibitors that contribute to increased activity
were proposed (removal of the amino group of the oxadiazole, modification of the
substituents of the phenyl ring).
PB  - Institute for Information Technologies, University of Kragujevac, Serbia
C3  - 2nd International Conference on Chemo and Bioinformatics, BOOK OF PROOCEEDINGS
T1  - 3D-Quantitative Structure-Activity Relationship and design of novel Rho- associated protein kinases-1 (ROCK1) inhibitors
SP  - 1584
EP  - 1588
DO  - 10.46793/ICCBI23.584B
ER  - 

@conference{
author = "Beljkaš, Milan and Rebić, Jelena and Radan, Milica and Đikić, Teodora and Oljačić, Slavica and Nikolić, Katarina",
year = "2023",
abstract = "Rho-associated coiled-coil kinases (ROCKs) are involved in essential
cellular functions such as adhesion, contraction, motility, proliferation, and cell
survival/apoptosis. Four ROCK inhibitors have already been approved by the FDA and
are used to treat glaucoma (ripasudil and netarsudil), cerebral vasospasm (fasudil), and
graft-versus-host disease (belumosudil). Recent studies have focused on exploring the
role of ROCK kinase inhibitors in cancer treatment and the development of new ROCK
inhibitors. The main objective of this study was to identify critical structural features
relevant to the inhibition of ROCK1 using a ligand-based 3D-QSAR (3D quantitative
structure-activity relationship) method. The 3D-QSAR model for ROCK1 was created
and validated using internal and external validation parameters (R2, Q2, R2pred, rm2, r/2m, 𝑟���������𝑚���������
2̅̅̅
and ∆r2m). The main structural features that correlate with the inhibition of ROCK1 were
identified (e.g., heterocycle with hydrogen donor group like nitrogen atom) and further
structural modifications of the ROCK1 inhibitors that contribute to increased activity
were proposed (removal of the amino group of the oxadiazole, modification of the
substituents of the phenyl ring).",
publisher = "Institute for Information Technologies, University of Kragujevac, Serbia",
journal = "2nd International Conference on Chemo and Bioinformatics, BOOK OF PROOCEEDINGS",
title = "3D-Quantitative Structure-Activity Relationship and design of novel Rho- associated protein kinases-1 (ROCK1) inhibitors",
pages = "1584-1588",
doi = "10.46793/ICCBI23.584B"
}

Beljkaš, M., Rebić, J., Radan, M., Đikić, T., Oljačić, S.,& Nikolić, K.. (2023). 3D-Quantitative Structure-Activity Relationship and design of novel Rho- associated protein kinases-1 (ROCK1) inhibitors. in 2nd International Conference on Chemo and Bioinformatics, BOOK OF PROOCEEDINGS
Institute for Information Technologies, University of Kragujevac, Serbia., 1584-1588.
https://doi.org/10.46793/ICCBI23.584B

Beljkaš M, Rebić J, Radan M, Đikić T, Oljačić S, Nikolić K. 3D-Quantitative Structure-Activity Relationship and design of novel Rho- associated protein kinases-1 (ROCK1) inhibitors. in 2nd International Conference on Chemo and Bioinformatics, BOOK OF PROOCEEDINGS. 2023;:1584-1588.
doi:10.46793/ICCBI23.584B .

Beljkaš, Milan, Rebić, Jelena, Radan, Milica, Đikić, Teodora, Oljačić, Slavica, Nikolić, Katarina, "3D-Quantitative Structure-Activity Relationship and design of novel Rho- associated protein kinases-1 (ROCK1) inhibitors" in 2nd International Conference on Chemo and Bioinformatics, BOOK OF PROOCEEDINGS (2023):1584-1588,
https://doi.org/10.46793/ICCBI23.584B . .

TY  - CONF
AU  - Beljkaš, Milan
AU  - Rebić, Jelena
AU  - Radan, Milica
AU  - Đikić, Teodora
AU  - Oljačić, Slavica
AU  - Nikolić, Katarina
PY  - 2023
UR  - https://farfar.pharmacy.bg.ac.rs/handle/123456789/5041
AB  - Overexpression of Rho-associated protein kinases has been associated with various
diseases, including tumors. None of the approved ROCK inhibitors are used for cancer treatment.
However, some of them have been shown to have anti-tumor potential. The main objective of this
study was to develop novel ROCK1 inhibitors using the structure-based method, molecular
docking, and prediction of pharmacokinetic properties using the ADMET predictor. The key
interactions that strongly correlate with the activity of ROCK1 inhibitors are hydrogen bonds
between amino acid residues Met156, Glu154 and the hinge region of the inhibitors, indicating
possible structural changes in the hinge region of studied compounds. On the other hand, the
lack of interactions between 1,3-benzoxadiol moiety and the enzyme presents a promising
approach for further structural modifications in order to design more effective ROCK1 inhibitors.
All the important interactions between the developed ROCK1 inhibitors and the binding site
of the enzyme were established. They also showed acceptable pharmacokinetic properties and
could be further used for synthesis and evaluation by various biological assays.
PB  - Institute for Information Technologies, University of Kragujevac, Serbia
C3  - 2nd International Conference on Chemo and Bioinformatics ICCBIKG 2023, BOOK OF PROCEEDINGS
T1  - Virtual Docking, design and in silico ADMET profiling of novel Rho- associated protein kinases-1 (ROCK1) inhibitors
SP  - 1589
EP  - 1592
DO  - 10.46793/ICCBI23.589B
ER  - 

@conference{
author = "Beljkaš, Milan and Rebić, Jelena and Radan, Milica and Đikić, Teodora and Oljačić, Slavica and Nikolić, Katarina",
year = "2023",
abstract = "Overexpression of Rho-associated protein kinases has been associated with various
diseases, including tumors. None of the approved ROCK inhibitors are used for cancer treatment.
However, some of them have been shown to have anti-tumor potential. The main objective of this
study was to develop novel ROCK1 inhibitors using the structure-based method, molecular
docking, and prediction of pharmacokinetic properties using the ADMET predictor. The key
interactions that strongly correlate with the activity of ROCK1 inhibitors are hydrogen bonds
between amino acid residues Met156, Glu154 and the hinge region of the inhibitors, indicating
possible structural changes in the hinge region of studied compounds. On the other hand, the
lack of interactions between 1,3-benzoxadiol moiety and the enzyme presents a promising
approach for further structural modifications in order to design more effective ROCK1 inhibitors.
All the important interactions between the developed ROCK1 inhibitors and the binding site
of the enzyme were established. They also showed acceptable pharmacokinetic properties and
could be further used for synthesis and evaluation by various biological assays.",
publisher = "Institute for Information Technologies, University of Kragujevac, Serbia",
journal = "2nd International Conference on Chemo and Bioinformatics ICCBIKG 2023, BOOK OF PROCEEDINGS",
title = "Virtual Docking, design and in silico ADMET profiling of novel Rho- associated protein kinases-1 (ROCK1) inhibitors",
pages = "1589-1592",
doi = "10.46793/ICCBI23.589B"
}

Beljkaš, M., Rebić, J., Radan, M., Đikić, T., Oljačić, S.,& Nikolić, K.. (2023). Virtual Docking, design and in silico ADMET profiling of novel Rho- associated protein kinases-1 (ROCK1) inhibitors. in 2nd International Conference on Chemo and Bioinformatics ICCBIKG 2023, BOOK OF PROCEEDINGS
Institute for Information Technologies, University of Kragujevac, Serbia., 1589-1592.
https://doi.org/10.46793/ICCBI23.589B

Beljkaš M, Rebić J, Radan M, Đikić T, Oljačić S, Nikolić K. Virtual Docking, design and in silico ADMET profiling of novel Rho- associated protein kinases-1 (ROCK1) inhibitors. in 2nd International Conference on Chemo and Bioinformatics ICCBIKG 2023, BOOK OF PROCEEDINGS. 2023;:1589-1592.
doi:10.46793/ICCBI23.589B .

Beljkaš, Milan, Rebić, Jelena, Radan, Milica, Đikić, Teodora, Oljačić, Slavica, Nikolić, Katarina, "Virtual Docking, design and in silico ADMET profiling of novel Rho- associated protein kinases-1 (ROCK1) inhibitors" in 2nd International Conference on Chemo and Bioinformatics ICCBIKG 2023, BOOK OF PROCEEDINGS (2023):1589-1592,
https://doi.org/10.46793/ICCBI23.589B . .

TY  - CONF
AU  - Nikolić, Katarina
AU  - Radan, Milica
AU  - Đikić, Teodora
PY  - 2023
UR  - https://farfar.pharmacy.bg.ac.rs/handle/123456789/4762
PB  - European Research Network on Signal Transduction CA18133 (ERNEST)
C3  - 8th and final ERNEST Meeting "GPCR structure and function: The present and perspectives for the future”, May 3-7, 2023 in Crete, Greece
T1  - Polypharmacological strategy in rational drug design of new dual 5HT2A/D2-R antagonists as potentially effective therapeutics of complex neurological and mental disorders
SP  - 125
EP  - 125
UR  - https://hdl.handle.net/21.15107/rcub_farfar_4762
ER  - 

@conference{
author = "Nikolić, Katarina and Radan, Milica and Đikić, Teodora",
year = "2023",
publisher = "European Research Network on Signal Transduction CA18133 (ERNEST)",
journal = "8th and final ERNEST Meeting "GPCR structure and function: The present and perspectives for the future”, May 3-7, 2023 in Crete, Greece",
title = "Polypharmacological strategy in rational drug design of new dual 5HT2A/D2-R antagonists as potentially effective therapeutics of complex neurological and mental disorders",
pages = "125-125",
url = "https://hdl.handle.net/21.15107/rcub_farfar_4762"
}

Nikolić, K., Radan, M.,& Đikić, T.. (2023). Polypharmacological strategy in rational drug design of new dual 5HT2A/D2-R antagonists as potentially effective therapeutics of complex neurological and mental disorders. in 8th and final ERNEST Meeting "GPCR structure and function: The present and perspectives for the future”, May 3-7, 2023 in Crete, Greece
European Research Network on Signal Transduction CA18133 (ERNEST)., 125-125.
https://hdl.handle.net/21.15107/rcub_farfar_4762

Nikolić K, Radan M, Đikić T. Polypharmacological strategy in rational drug design of new dual 5HT2A/D2-R antagonists as potentially effective therapeutics of complex neurological and mental disorders. in 8th and final ERNEST Meeting "GPCR structure and function: The present and perspectives for the future”, May 3-7, 2023 in Crete, Greece. 2023;:125-125.
https://hdl.handle.net/21.15107/rcub_farfar_4762 .

Nikolić, Katarina, Radan, Milica, Đikić, Teodora, "Polypharmacological strategy in rational drug design of new dual 5HT2A/D2-R antagonists as potentially effective therapeutics of complex neurological and mental disorders" in 8th and final ERNEST Meeting "GPCR structure and function: The present and perspectives for the future”, May 3-7, 2023 in Crete, Greece (2023):125-125,
https://hdl.handle.net/21.15107/rcub_farfar_4762 .

TY  - THES
AU  - Radan, Milica
PY  - 2022
UR  - https://eteze.bg.ac.rs/application/showtheses?thesesId=9099
UR  - https://fedorabg.bg.ac.rs/fedora/get/o:29425/bdef:Content/download
UR  - https://plus.cobiss.net/cobiss/sr/sr/bib/77129225
UR  - https://nardus.mpn.gov.rs/handle/123456789/21436
UR  - https://farfar.pharmacy.bg.ac.rs/handle/123456789/4844
AB  - Disfunkcija serotoninske i dopaminske neurotransmisije u mozgu je u osnovi patofiziologijebrojnih neuroloških i mentalnih oboljenja. Definisanje protokola koji integriše in silico i in vitrometode, u cilju prouĉavanja farmakofore multi-potentnih jedinjenja koja deluju na nivou centralnognervnog sistema (CNS), predstavlja vaţan korak u racionalizaciji procesa otkrivanja novih lekova.Primenom simulacija molekulske dinamike i molekulskog dokinga, kao i analize kvantitativnogodnosa strukture i aktivnosti (eng. 3D-Quantitative Structure Activity Relationship, 3D-QSAR)definisane su kljuĉne strukturne karakteristike dualnih antagonista 5-HT2A i D2 receptora, sasmanjenim afinitetom za H1 receptor. Na osnovu dobijenih rezultata izvršeno je pretraţivanje bazafragmenata primenom metode virtuelnog skrininga (eng. Virtual Screening, VS) u cilju dizajniranjapotencijalno bezbednijih i efikasnijih liganada sa višestrukim delovanjem (eng. multi-target),pruţajući smernice za razvoj novih lekova u terapiji sloţenih CNS oboljenja. 3D-QSAR analizombicikliĉnih α-iminofosfonata definisana je struktura farmakofore selektivnih liganadaimidazolinskih I2 receptora, kao potencijalno novih lekova za leĉenje kognitivnih poremećaja. Invitro paralelni test permeabilnosti na veštaĉkim membranama (eng. Parallel Artificial MembranePermeability Assay, PAMPA) je korišćen za odreĊivanje efektivne permeabilnosti (logPe) krozkrvno-moţdanu barijeru (KMB) jedinjenja koja utiĉu na modulaciju aktivnosti serotoninskog idopaminskog sistema u mozgu. Dobijeni rezultati su korišćeni u analizi kvantitativnog odnosastrukture i osobina (eng. Quantitative Structure-Property Relationship, QSPR) u cilju razumevanjastrukturnih karakteristika koje najviše utiĉu na prolazak jedinjenja kroz KMB. Model formiranprimenom metode podrţavajućih vektora (eng. Support-Vector Machine, SVM) i validiranopseţnom statistiĉkom analizom, je korišćen za predviĊanje logPe vrednosti dizajniranih dualnihantagonista i liganada I2 receptora, svrstavajući ih u grupu visoko permeabilnih jedinjenja. Sa ciljemda se dodatno analizira i vizuelizuje proces permeabilnosti centralnodelujućih jedinjenja kroz KMBna molekulskom nivou, korišćene su simulacije usmerene molekulske dinamike (eng. SteeredMolecular Dynamics, SMD).
AB  - Disturbances in serotoninergic and dopaminergic neurotransmissions in the central nervoussystem (CNS) play a key role in the pathophysiology of various neurological and mental disorders.Developing an integrative approach through application of in silico and in vitro methods, in order toanalyse pharmacophore of multi-target neuroactive compounds, presents a promising strategy inrationalization of drug design process. Molecular dynamics simulations and molecular dockingmethods in combination with 3D-quantitative structure activity relationship analysis (3D-QSAR)were used to evaluate crucial structural features of potent dual antagonists of 5-HT2A i D2 receptors,with lower antagonistic activity on H1 receptors. The virtual screening of the available fragmentlibraries was performed with the aim to design novel multi-target compounds with a more effectiveand safer profile, laying a good foundation for the therapy of complex brain diseases. Moreover,3D-QSAR analysis of bicyclic α-iminophosphonates was used to reveal the pharmacophorestructure of selective imidazoline I2 receptor (I2-IR) ligands, as potentially new drugs for thetreatment of cognitive disorders. In vitro parallel artificial membrane permeability assay (PAMPA)was further employed to examine the effective permeability (logPe) through blood brain barrier(BBB) of compounds that affect serotonin and dopamine levels in the CNS. Based on the obtainedresults, quantitative structure-property relationship (QSPR) analysis was performed with the aim todefine structural features that mostly affect the permeability of compounds through BBB. Support-vector machine (SVM) method was used to create predictable and reliable QSPR model that wasfurther employed to predict logPe values of new designed dual antagonists of 5-HT2A/D2 receptorsand I2-IR ligands, classifying them into a group of highly permeable compounds. Steered moleculardynamics (SMD) simulations have been carried out to additionally explain and visualize the entireBBB permeation pathway at the molecular level.
PB  - Универзитет у Београду, Фармацеутски факултет
T2  - Универзитет у Београду
T1  - Određivanje strukture farmakofore, dizajn i in vitro ispitivanje liganada sa višestrukim dejstvom kao potencijalno efikasnijih terapeutika složenih neuroloških i mentalnih oboljenja
UR  - https://hdl.handle.net/21.15107/rcub_nardus_21436
ER  - 

@phdthesis{
author = "Radan, Milica",
year = "2022",
abstract = "Disfunkcija serotoninske i dopaminske neurotransmisije u mozgu je u osnovi patofiziologijebrojnih neuroloških i mentalnih oboljenja. Definisanje protokola koji integriše in silico i in vitrometode, u cilju prouĉavanja farmakofore multi-potentnih jedinjenja koja deluju na nivou centralnognervnog sistema (CNS), predstavlja vaţan korak u racionalizaciji procesa otkrivanja novih lekova.Primenom simulacija molekulske dinamike i molekulskog dokinga, kao i analize kvantitativnogodnosa strukture i aktivnosti (eng. 3D-Quantitative Structure Activity Relationship, 3D-QSAR)definisane su kljuĉne strukturne karakteristike dualnih antagonista 5-HT2A i D2 receptora, sasmanjenim afinitetom za H1 receptor. Na osnovu dobijenih rezultata izvršeno je pretraţivanje bazafragmenata primenom metode virtuelnog skrininga (eng. Virtual Screening, VS) u cilju dizajniranjapotencijalno bezbednijih i efikasnijih liganada sa višestrukim delovanjem (eng. multi-target),pruţajući smernice za razvoj novih lekova u terapiji sloţenih CNS oboljenja. 3D-QSAR analizombicikliĉnih α-iminofosfonata definisana je struktura farmakofore selektivnih liganadaimidazolinskih I2 receptora, kao potencijalno novih lekova za leĉenje kognitivnih poremećaja. Invitro paralelni test permeabilnosti na veštaĉkim membranama (eng. Parallel Artificial MembranePermeability Assay, PAMPA) je korišćen za odreĊivanje efektivne permeabilnosti (logPe) krozkrvno-moţdanu barijeru (KMB) jedinjenja koja utiĉu na modulaciju aktivnosti serotoninskog idopaminskog sistema u mozgu. Dobijeni rezultati su korišćeni u analizi kvantitativnog odnosastrukture i osobina (eng. Quantitative Structure-Property Relationship, QSPR) u cilju razumevanjastrukturnih karakteristika koje najviše utiĉu na prolazak jedinjenja kroz KMB. Model formiranprimenom metode podrţavajućih vektora (eng. Support-Vector Machine, SVM) i validiranopseţnom statistiĉkom analizom, je korišćen za predviĊanje logPe vrednosti dizajniranih dualnihantagonista i liganada I2 receptora, svrstavajući ih u grupu visoko permeabilnih jedinjenja. Sa ciljemda se dodatno analizira i vizuelizuje proces permeabilnosti centralnodelujućih jedinjenja kroz KMBna molekulskom nivou, korišćene su simulacije usmerene molekulske dinamike (eng. SteeredMolecular Dynamics, SMD)., Disturbances in serotoninergic and dopaminergic neurotransmissions in the central nervoussystem (CNS) play a key role in the pathophysiology of various neurological and mental disorders.Developing an integrative approach through application of in silico and in vitro methods, in order toanalyse pharmacophore of multi-target neuroactive compounds, presents a promising strategy inrationalization of drug design process. Molecular dynamics simulations and molecular dockingmethods in combination with 3D-quantitative structure activity relationship analysis (3D-QSAR)were used to evaluate crucial structural features of potent dual antagonists of 5-HT2A i D2 receptors,with lower antagonistic activity on H1 receptors. The virtual screening of the available fragmentlibraries was performed with the aim to design novel multi-target compounds with a more effectiveand safer profile, laying a good foundation for the therapy of complex brain diseases. Moreover,3D-QSAR analysis of bicyclic α-iminophosphonates was used to reveal the pharmacophorestructure of selective imidazoline I2 receptor (I2-IR) ligands, as potentially new drugs for thetreatment of cognitive disorders. In vitro parallel artificial membrane permeability assay (PAMPA)was further employed to examine the effective permeability (logPe) through blood brain barrier(BBB) of compounds that affect serotonin and dopamine levels in the CNS. Based on the obtainedresults, quantitative structure-property relationship (QSPR) analysis was performed with the aim todefine structural features that mostly affect the permeability of compounds through BBB. Support-vector machine (SVM) method was used to create predictable and reliable QSPR model that wasfurther employed to predict logPe values of new designed dual antagonists of 5-HT2A/D2 receptorsand I2-IR ligands, classifying them into a group of highly permeable compounds. Steered moleculardynamics (SMD) simulations have been carried out to additionally explain and visualize the entireBBB permeation pathway at the molecular level.",
publisher = "Универзитет у Београду, Фармацеутски факултет",
journal = "Универзитет у Београду",
title = "Određivanje strukture farmakofore, dizajn i in vitro ispitivanje liganada sa višestrukim dejstvom kao potencijalno efikasnijih terapeutika složenih neuroloških i mentalnih oboljenja",
url = "https://hdl.handle.net/21.15107/rcub_nardus_21436"
}

Radan, M.. (2022). Određivanje strukture farmakofore, dizajn i in vitro ispitivanje liganada sa višestrukim dejstvom kao potencijalno efikasnijih terapeutika složenih neuroloških i mentalnih oboljenja. in Универзитет у Београду
Универзитет у Београду, Фармацеутски факултет..
https://hdl.handle.net/21.15107/rcub_nardus_21436

Radan M. Određivanje strukture farmakofore, dizajn i in vitro ispitivanje liganada sa višestrukim dejstvom kao potencijalno efikasnijih terapeutika složenih neuroloških i mentalnih oboljenja. in Универзитет у Београду. 2022;.
https://hdl.handle.net/21.15107/rcub_nardus_21436 .

Radan, Milica, "Određivanje strukture farmakofore, dizajn i in vitro ispitivanje liganada sa višestrukim dejstvom kao potencijalno efikasnijih terapeutika složenih neuroloških i mentalnih oboljenja" in Универзитет у Београду (2022),
https://hdl.handle.net/21.15107/rcub_nardus_21436 .

TY  - JOUR
AU  - Obradović, Darija
AU  - Radan, Milica
AU  - Đikić, Teodora
AU  - Popović-Nikolić, Marija
AU  - Oljačić, Slavica
AU  - Nikolić, Katarina
PY  - 2022
UR  - https://farfar.pharmacy.bg.ac.rs/handle/123456789/4045
AB  - The drug-human serum albumin binding interaction was evaluated on a stationary phase immobilized with human serum albumin using a mixture of phosphate buffer (pH 7.0) and acetonitrile modifier as mobile phase. The 33 compounds that have a wide structural and therapeutic diversity were analyzed by per- forming a large number of experiments. The interaction mechanism was interpreted based on: i) retention characteristics of structurally related compounds, ii) retention modeling, iii) quantitative structure reten- tion relationship (QSRR), and iv) molecular docking. Small structural differences of related compounds (e.g., reflected in different lipophilicity and polarity) have been found to affect their different binding to human serum albumin. It was found that drug retention in HSA column can be successfully described by using the quadratic function. The isocratic (logk(14%)) and extrapolated (b0(LSS)) retention factors showed the highest correlation (r > 0.76) with the constant that defines the binding affinity for human serum albumin (ACD/I- Lab). Therefore, selected chromatographic parameters can demonstrate reliable applicability for rapid screening of drug-plasma protein binding in drug discovery. In QSRR study, the resulting SVM/logk(14%) and MLR/b0(LSS) models display high internal and external predictive power. The constitutional properties (double bonds, aromatic rings, benzyl, allyl, -amino and -sulfur containing functional groups) supported by the charged parts of surface area had a significant impact on human serum albumin-binding affinity, which was also confirmed with molecular docking study. The high structural diversity of the data set provides wide applicability of tested chromatographic conditions and constructed models for defining the phar- macokinetic profile and possible structural modifications that can increase plasma protein binding of newly synthesized, pharmaceutically important compounds.
PB  - Elsevier B.V.
T2  - Journal of Pharmaceutical and Biomedical Analysis
T1  - The evaluation of drug-plasma protein binding interaction on immobilized human serum albumin stationary phase, aided by different computational approaches
VL  - 211
DO  - 10.1016/j.jpba.2022.114593
ER  - 

@article{
author = "Obradović, Darija and Radan, Milica and Đikić, Teodora and Popović-Nikolić, Marija and Oljačić, Slavica and Nikolić, Katarina",
year = "2022",
abstract = "The drug-human serum albumin binding interaction was evaluated on a stationary phase immobilized with human serum albumin using a mixture of phosphate buffer (pH 7.0) and acetonitrile modifier as mobile phase. The 33 compounds that have a wide structural and therapeutic diversity were analyzed by per- forming a large number of experiments. The interaction mechanism was interpreted based on: i) retention characteristics of structurally related compounds, ii) retention modeling, iii) quantitative structure reten- tion relationship (QSRR), and iv) molecular docking. Small structural differences of related compounds (e.g., reflected in different lipophilicity and polarity) have been found to affect their different binding to human serum albumin. It was found that drug retention in HSA column can be successfully described by using the quadratic function. The isocratic (logk(14%)) and extrapolated (b0(LSS)) retention factors showed the highest correlation (r > 0.76) with the constant that defines the binding affinity for human serum albumin (ACD/I- Lab). Therefore, selected chromatographic parameters can demonstrate reliable applicability for rapid screening of drug-plasma protein binding in drug discovery. In QSRR study, the resulting SVM/logk(14%) and MLR/b0(LSS) models display high internal and external predictive power. The constitutional properties (double bonds, aromatic rings, benzyl, allyl, -amino and -sulfur containing functional groups) supported by the charged parts of surface area had a significant impact on human serum albumin-binding affinity, which was also confirmed with molecular docking study. The high structural diversity of the data set provides wide applicability of tested chromatographic conditions and constructed models for defining the phar- macokinetic profile and possible structural modifications that can increase plasma protein binding of newly synthesized, pharmaceutically important compounds.",
publisher = "Elsevier B.V.",
journal = "Journal of Pharmaceutical and Biomedical Analysis",
title = "The evaluation of drug-plasma protein binding interaction on immobilized human serum albumin stationary phase, aided by different computational approaches",
volume = "211",
doi = "10.1016/j.jpba.2022.114593"
}

Obradović, D., Radan, M., Đikić, T., Popović-Nikolić, M., Oljačić, S.,& Nikolić, K.. (2022). The evaluation of drug-plasma protein binding interaction on immobilized human serum albumin stationary phase, aided by different computational approaches. in Journal of Pharmaceutical and Biomedical Analysis
Elsevier B.V.., 211.
https://doi.org/10.1016/j.jpba.2022.114593

Obradović D, Radan M, Đikić T, Popović-Nikolić M, Oljačić S, Nikolić K. The evaluation of drug-plasma protein binding interaction on immobilized human serum albumin stationary phase, aided by different computational approaches. in Journal of Pharmaceutical and Biomedical Analysis. 2022;211.
doi:10.1016/j.jpba.2022.114593 .

Obradović, Darija, Radan, Milica, Đikić, Teodora, Popović-Nikolić, Marija, Oljačić, Slavica, Nikolić, Katarina, "The evaluation of drug-plasma protein binding interaction on immobilized human serum albumin stationary phase, aided by different computational approaches" in Journal of Pharmaceutical and Biomedical Analysis, 211 (2022),
https://doi.org/10.1016/j.jpba.2022.114593 . .

TY  - JOUR
AU  - Radan, Milica
AU  - Đikić, Teodora
AU  - Obradović, Darija
AU  - Nikolić, Katarina
PY  - 2022
UR  - https://farfar.pharmacy.bg.ac.rs/handle/123456789/3989
AB  - Permeability assessment of small molecules through the blood-brain barrier (BBB) plays a significant role in the development of effective central nervous system (CNS) drug candidates. Since in vivo methods for BBB permeability estimation require a lot of time and resources, in silico and in vitro approaches are becoming increasingly popular nowadays for faster and more economical predictions in early phases of drug discovery. In this work, through application of in vitro parallel artificial membrane permeability assay (PAMPA-BBB) and in silico computational methods we aimed to examine the passive permeability of eighteen compounds, which affect serotonin and dopamine levels in the CNS. The data set was consisted of novel six human dopamine transporter (hDAT) substrates that were previously identified as the most promising lead compounds for further optimisation to achieve neuroprotective effect, twelve approved CNS drugs, and their related compounds. Firstly, PAMPA methods was used to experimentally determine effective BBB permeability (Pe) for all studied compounds and obtained results were further submitted for quantitative structure permeability relationship (QSPR) analysis. QSPR models were built by using three different statistical methods: stepwise multiple linear regression (MLR), partial least square (PLS), and support-vector machine (SVM), while their predictive capability was tested through internal and external validation. Obtained statistical parameters (MLR- R2pred=-0.10; PLS- R2pred=0.64, r2m=0.69, r/2m=0.44; SVM- R2pred=0.57, r2m=0.72, r/2m=0.55) indicated that the SVM model is superior over others. The most important molecular descriptors (H0p and SolvEMt_3D) were identified and used to propose structural modifications of the examined compounds in order to improve their BBB permeability. Moreover, steered molecular dynamics (SMD) simulation was employed to comprehensively investigate the permeability pathway of compounds through a lipid bilayer. Taken together, the created QSPR model could be used as a reliable and fast pre-screening tool for BBB permeability prediction of structurally related CNS compounds, while performed MD simulations provide a good foundation for future in silico examination.
PB  - Elsevier B.V.
T2  - European Journal of Pharmaceutical Sciences
T1  - Application of in vitro PAMPA technique and in silico computational methods for blood-brain barrier permeability prediction of novel CNS drug candidates
VL  - 168
DO  - 10.1016/j.ejps.2021.106056
ER  - 

@article{
author = "Radan, Milica and Đikić, Teodora and Obradović, Darija and Nikolić, Katarina",
year = "2022",
abstract = "Permeability assessment of small molecules through the blood-brain barrier (BBB) plays a significant role in the development of effective central nervous system (CNS) drug candidates. Since in vivo methods for BBB permeability estimation require a lot of time and resources, in silico and in vitro approaches are becoming increasingly popular nowadays for faster and more economical predictions in early phases of drug discovery. In this work, through application of in vitro parallel artificial membrane permeability assay (PAMPA-BBB) and in silico computational methods we aimed to examine the passive permeability of eighteen compounds, which affect serotonin and dopamine levels in the CNS. The data set was consisted of novel six human dopamine transporter (hDAT) substrates that were previously identified as the most promising lead compounds for further optimisation to achieve neuroprotective effect, twelve approved CNS drugs, and their related compounds. Firstly, PAMPA methods was used to experimentally determine effective BBB permeability (Pe) for all studied compounds and obtained results were further submitted for quantitative structure permeability relationship (QSPR) analysis. QSPR models were built by using three different statistical methods: stepwise multiple linear regression (MLR), partial least square (PLS), and support-vector machine (SVM), while their predictive capability was tested through internal and external validation. Obtained statistical parameters (MLR- R2pred=-0.10; PLS- R2pred=0.64, r2m=0.69, r/2m=0.44; SVM- R2pred=0.57, r2m=0.72, r/2m=0.55) indicated that the SVM model is superior over others. The most important molecular descriptors (H0p and SolvEMt_3D) were identified and used to propose structural modifications of the examined compounds in order to improve their BBB permeability. Moreover, steered molecular dynamics (SMD) simulation was employed to comprehensively investigate the permeability pathway of compounds through a lipid bilayer. Taken together, the created QSPR model could be used as a reliable and fast pre-screening tool for BBB permeability prediction of structurally related CNS compounds, while performed MD simulations provide a good foundation for future in silico examination.",
publisher = "Elsevier B.V.",
journal = "European Journal of Pharmaceutical Sciences",
title = "Application of in vitro PAMPA technique and in silico computational methods for blood-brain barrier permeability prediction of novel CNS drug candidates",
volume = "168",
doi = "10.1016/j.ejps.2021.106056"
}

Radan, M., Đikić, T., Obradović, D.,& Nikolić, K.. (2022). Application of in vitro PAMPA technique and in silico computational methods for blood-brain barrier permeability prediction of novel CNS drug candidates. in European Journal of Pharmaceutical Sciences
Elsevier B.V.., 168.
https://doi.org/10.1016/j.ejps.2021.106056

Radan M, Đikić T, Obradović D, Nikolić K. Application of in vitro PAMPA technique and in silico computational methods for blood-brain barrier permeability prediction of novel CNS drug candidates. in European Journal of Pharmaceutical Sciences. 2022;168.
doi:10.1016/j.ejps.2021.106056 .

Radan, Milica, Đikić, Teodora, Obradović, Darija, Nikolić, Katarina, "Application of in vitro PAMPA technique and in silico computational methods for blood-brain barrier permeability prediction of novel CNS drug candidates" in European Journal of Pharmaceutical Sciences, 168 (2022),
https://doi.org/10.1016/j.ejps.2021.106056 . .

TY  - CONF
AU  - Radan, Milica
AU  - Đikić, Teodora
AU  - Nikolić, Katarina
PY  - 2022
UR  - https://farfar.pharmacy.bg.ac.rs/handle/123456789/4738
PB  - European Research Network on Signal Transduction CA18133
C3  - 4GPCRnet Symposium
T1  - Application of computational methods in rational design of multi-target ligands as potential antipsychotics and antidepressants
UR  - https://hdl.handle.net/21.15107/rcub_farfar_4738
ER  - 

@conference{
author = "Radan, Milica and Đikić, Teodora and Nikolić, Katarina",
year = "2022",
publisher = "European Research Network on Signal Transduction CA18133",
journal = "4GPCRnet Symposium",
title = "Application of computational methods in rational design of multi-target ligands as potential antipsychotics and antidepressants",
url = "https://hdl.handle.net/21.15107/rcub_farfar_4738"
}

Radan, M., Đikić, T.,& Nikolić, K.. (2022). Application of computational methods in rational design of multi-target ligands as potential antipsychotics and antidepressants. in 4GPCRnet Symposium
European Research Network on Signal Transduction CA18133..
https://hdl.handle.net/21.15107/rcub_farfar_4738

Radan M, Đikić T, Nikolić K. Application of computational methods in rational design of multi-target ligands as potential antipsychotics and antidepressants. in 4GPCRnet Symposium. 2022;.
https://hdl.handle.net/21.15107/rcub_farfar_4738 .

Radan, Milica, Đikić, Teodora, Nikolić, Katarina, "Application of computational methods in rational design of multi-target ligands as potential antipsychotics and antidepressants" in 4GPCRnet Symposium (2022),
https://hdl.handle.net/21.15107/rcub_farfar_4738 .

TY  - CONF
AU  - Obradović, Darija
AU  - Radan, Milica
AU  - Popović-Nikolić, Marija
AU  - Oljačić, Slavica
AU  - Nikolić, Katarina
PY  - 2021
UR  - https://farfar.pharmacy.bg.ac.rs/handle/123456789/4686
AB  - The human serum albumin (HSA) is well known for its extraordinary binding capacity
for both endogenous and exogenous compounds, including a wide range of drugs. The goal of
our investigation was to evaluate the distribution process for 15 CNS active compounds. The
drug-plasma protein interaction was evaluated under simulative physiological conditions on the
HSA-based stationary phase by using the mixture of Sørensen phosphate buffer (pH 7.40) and
acetonitrile modifier as a mobile phase (84:16 v/v). The retention parameters (k) were used to
approximate the % of protein-binding by calculating the P(%) values. The results obtained
through this study demonstrated that the constitutional properties (e.g. number of total bonds,
atoms, carbon atoms) and lipophilicity have a strong positive impact on the HSA-binding
affinity. The coefficient of diffusion has a negative impact, while the atoms and sites available
for the CYP450 oxidation showed the most significant correlation (r = 0.92). This study
provides a basis for further in vitro chromatographical investigations of drug-HSA interaction
for CNS active compounds. The correlation between obtained retention data and the availability
to enzymes oxidation indicates the application of the tested system in the assessment of the
metabolic degradation profile of CNS related drugs.
PB  - Institute for Information Technologies, University of Kragujevac, Serbia
C3  - 1st International Conference on Chemo and BioInformatics ICCBIKG 2021 (BOOK OF PROCEEDINGS)
T1  - The molecular basis of drug-plasma protein interaction for CNS active compounds
SP  - 375
EP  - 378
DO  - 10.46793/ICCBI21.375O
ER  - 

@conference{
author = "Obradović, Darija and Radan, Milica and Popović-Nikolić, Marija and Oljačić, Slavica and Nikolić, Katarina",
year = "2021",
abstract = "The human serum albumin (HSA) is well known for its extraordinary binding capacity
for both endogenous and exogenous compounds, including a wide range of drugs. The goal of
our investigation was to evaluate the distribution process for 15 CNS active compounds. The
drug-plasma protein interaction was evaluated under simulative physiological conditions on the
HSA-based stationary phase by using the mixture of Sørensen phosphate buffer (pH 7.40) and
acetonitrile modifier as a mobile phase (84:16 v/v). The retention parameters (k) were used to
approximate the % of protein-binding by calculating the P(%) values. The results obtained
through this study demonstrated that the constitutional properties (e.g. number of total bonds,
atoms, carbon atoms) and lipophilicity have a strong positive impact on the HSA-binding
affinity. The coefficient of diffusion has a negative impact, while the atoms and sites available
for the CYP450 oxidation showed the most significant correlation (r = 0.92). This study
provides a basis for further in vitro chromatographical investigations of drug-HSA interaction
for CNS active compounds. The correlation between obtained retention data and the availability
to enzymes oxidation indicates the application of the tested system in the assessment of the
metabolic degradation profile of CNS related drugs.",
publisher = "Institute for Information Technologies, University of Kragujevac, Serbia",
journal = "1st International Conference on Chemo and BioInformatics ICCBIKG 2021 (BOOK OF PROCEEDINGS)",
title = "The molecular basis of drug-plasma protein interaction for CNS active compounds",
pages = "375-378",
doi = "10.46793/ICCBI21.375O"
}

Obradović, D., Radan, M., Popović-Nikolić, M., Oljačić, S.,& Nikolić, K.. (2021). The molecular basis of drug-plasma protein interaction for CNS active compounds. in 1st International Conference on Chemo and BioInformatics ICCBIKG 2021 (BOOK OF PROCEEDINGS)
Institute for Information Technologies, University of Kragujevac, Serbia., 375-378.
https://doi.org/10.46793/ICCBI21.375O

Obradović D, Radan M, Popović-Nikolić M, Oljačić S, Nikolić K. The molecular basis of drug-plasma protein interaction for CNS active compounds. in 1st International Conference on Chemo and BioInformatics ICCBIKG 2021 (BOOK OF PROCEEDINGS). 2021;:375-378.
doi:10.46793/ICCBI21.375O .

Obradović, Darija, Radan, Milica, Popović-Nikolić, Marija, Oljačić, Slavica, Nikolić, Katarina, "The molecular basis of drug-plasma protein interaction for CNS active compounds" in 1st International Conference on Chemo and BioInformatics ICCBIKG 2021 (BOOK OF PROCEEDINGS) (2021):375-378,
https://doi.org/10.46793/ICCBI21.375O . .

TY  - JOUR
AU  - Radan, Milica
AU  - Bošković, Jelena
AU  - Dobričić, Vladimir
AU  - Čudina, Olivera
AU  - Nikolić, Katarina
PY  - 2021
UR  - https://farfar.pharmacy.bg.ac.rs/handle/123456789/3950
AB  - Drug discovery and development is a very challenging, expensive and time-consuming
process. Impressive technological advances in computer sciences and molecular biology have
made it possible to use computer-aided drug design (CADD) methods in various stages of the
drug discovery and development pipeline. Nowadays, CADD presents an efficacious and
indispensable tool, widely used in medicinal chemistry, to lead rational drug design and synthesis
of novel compounds. In this article, an overview of commonly used CADD approaches from hit
identification to lead optimization was presented. Moreover, different aspects of design of multitarget ligands for neuropsychiatric and anti-inflammatory diseases were summarized. Apparently,
designing multi-target directed ligands for treatment of various complex diseases may offer better
efficacy, and fewer side effects. Antipsychotics that act through aminergic G protein-coupled
receptors (GPCRs), especially dopamine D2 and serotonin 5-HT2A receptors, are the best option
for treatment of various symptoms associated with neuropsychiatric disorders. Furthermore,
multi-target directed cyclooxygenase-2 (COX-2) and 5-lipoxygenase (5-LOX) inhibitors are also
a successful approach to aid the discovery of new anti-inflammatory drugs with fewer side effects.
Overall, employing CADD approaches in the process of rational drug design provides a great
opportunity for future development, allowing rapid identification of compounds with the optimal
polypharmacological profile.
AB  - Proces otkrića i razvoja lekova je veoma zahtevan, skup i dugotrajan. Veliki tehnološki napredak u molekularnoj biologiji i kompjuterskim naukama je omogućio primenu metoda kompjuterski potpomognutog dizajniranja lekova (CADD) u različitim fazama procesa otkrića i razvoja lekova. Danas CADD predstavlja efikasnu i nezamenljivu alatku, koja se široko koristi u medicinskoj hemiji za racionalni dizajn i sintezu novih jedinjenja. U ovom preglednom radu biće prikazani CADD pristupi koji se najčešće koriste od procesa identifikacije hit jedinjenja do optimizacije lead jedinjenja. Pored toga, biće predstavljeni različiti aspekti u dizajnu višeciljnih liganada za neuropsihijatrijske i inflamatorne bolesti. Pokazano je da su ova jedinjenja veoma efikasna u lečenju složenih bolesti zbog veće efikasnosti i manje neželjenih efekata koje izazivaju. Antipsihotici koji deluju preko aminergičnih G-protein spregnutih receptora (GPCR), posebno preko dopaminskih D2 i serotoninskih 5-HT2A receptora, predstavljaju najbolju opcija za lečenje različitih simptoma povezanih sa neuropsihijatrijskim poremećajima. Pored toga, dizajn i sinteza dualnih inhibitora ciklooksigenaze-2 (COX-2) i 5lipoksigenaze (5-LOX) takođe predstavlja uspešan pristup u otkrivanju novih antiinflamatornih lekova sa manje neželjenih efekata. Na kraju se može zaključiti da primena CADD metoda u procesu racionalnog dizajniranja lekova pruža značajnu priliku za dalji napredak jer omogućava brzu identifikaciju jedinjenja sa optimalnim polifarmakološkim profilom.
PB  - Beograd : Savez farmaceutskih udruženja Srbije
T2  - Arhiv za farmaciju
T1  - Current computer-aided drug design methodologies in discovery of novel drug candidates for neuropsychiatric and inflammatory diseases
T1  - Metode kompjuterski potpomognutog dizajniranja lekova u istraživanju novih potencijalnih terapeutika za neuropsihijatrijske i inflamatorne bolesti
VL  - 71
IS  - 4
SP  - 225
EP  - 256
DO  - 10.5937/arhfarm71-32523
ER  - 

@article{
author = "Radan, Milica and Bošković, Jelena and Dobričić, Vladimir and Čudina, Olivera and Nikolić, Katarina",
year = "2021",
abstract = "Drug discovery and development is a very challenging, expensive and time-consuming
process. Impressive technological advances in computer sciences and molecular biology have
made it possible to use computer-aided drug design (CADD) methods in various stages of the
drug discovery and development pipeline. Nowadays, CADD presents an efficacious and
indispensable tool, widely used in medicinal chemistry, to lead rational drug design and synthesis
of novel compounds. In this article, an overview of commonly used CADD approaches from hit
identification to lead optimization was presented. Moreover, different aspects of design of multitarget ligands for neuropsychiatric and anti-inflammatory diseases were summarized. Apparently,
designing multi-target directed ligands for treatment of various complex diseases may offer better
efficacy, and fewer side effects. Antipsychotics that act through aminergic G protein-coupled
receptors (GPCRs), especially dopamine D2 and serotonin 5-HT2A receptors, are the best option
for treatment of various symptoms associated with neuropsychiatric disorders. Furthermore,
multi-target directed cyclooxygenase-2 (COX-2) and 5-lipoxygenase (5-LOX) inhibitors are also
a successful approach to aid the discovery of new anti-inflammatory drugs with fewer side effects.
Overall, employing CADD approaches in the process of rational drug design provides a great
opportunity for future development, allowing rapid identification of compounds with the optimal
polypharmacological profile., Proces otkrića i razvoja lekova je veoma zahtevan, skup i dugotrajan. Veliki tehnološki napredak u molekularnoj biologiji i kompjuterskim naukama je omogućio primenu metoda kompjuterski potpomognutog dizajniranja lekova (CADD) u različitim fazama procesa otkrića i razvoja lekova. Danas CADD predstavlja efikasnu i nezamenljivu alatku, koja se široko koristi u medicinskoj hemiji za racionalni dizajn i sintezu novih jedinjenja. U ovom preglednom radu biće prikazani CADD pristupi koji se najčešće koriste od procesa identifikacije hit jedinjenja do optimizacije lead jedinjenja. Pored toga, biće predstavljeni različiti aspekti u dizajnu višeciljnih liganada za neuropsihijatrijske i inflamatorne bolesti. Pokazano je da su ova jedinjenja veoma efikasna u lečenju složenih bolesti zbog veće efikasnosti i manje neželjenih efekata koje izazivaju. Antipsihotici koji deluju preko aminergičnih G-protein spregnutih receptora (GPCR), posebno preko dopaminskih D2 i serotoninskih 5-HT2A receptora, predstavljaju najbolju opcija za lečenje različitih simptoma povezanih sa neuropsihijatrijskim poremećajima. Pored toga, dizajn i sinteza dualnih inhibitora ciklooksigenaze-2 (COX-2) i 5lipoksigenaze (5-LOX) takođe predstavlja uspešan pristup u otkrivanju novih antiinflamatornih lekova sa manje neželjenih efekata. Na kraju se može zaključiti da primena CADD metoda u procesu racionalnog dizajniranja lekova pruža značajnu priliku za dalji napredak jer omogućava brzu identifikaciju jedinjenja sa optimalnim polifarmakološkim profilom.",
publisher = "Beograd : Savez farmaceutskih udruženja Srbije",
journal = "Arhiv za farmaciju",
title = "Current computer-aided drug design methodologies in discovery of novel drug candidates for neuropsychiatric and inflammatory diseases, Metode kompjuterski potpomognutog dizajniranja lekova u istraživanju novih potencijalnih terapeutika za neuropsihijatrijske i inflamatorne bolesti",
volume = "71",
number = "4",
pages = "225-256",
doi = "10.5937/arhfarm71-32523"
}

Radan, M., Bošković, J., Dobričić, V., Čudina, O.,& Nikolić, K.. (2021). Current computer-aided drug design methodologies in discovery of novel drug candidates for neuropsychiatric and inflammatory diseases. in Arhiv za farmaciju
Beograd : Savez farmaceutskih udruženja Srbije., 71(4), 225-256.
https://doi.org/10.5937/arhfarm71-32523

Radan M, Bošković J, Dobričić V, Čudina O, Nikolić K. Current computer-aided drug design methodologies in discovery of novel drug candidates for neuropsychiatric and inflammatory diseases. in Arhiv za farmaciju. 2021;71(4):225-256.
doi:10.5937/arhfarm71-32523 .

Radan, Milica, Bošković, Jelena, Dobričić, Vladimir, Čudina, Olivera, Nikolić, Katarina, "Current computer-aided drug design methodologies in discovery of novel drug candidates for neuropsychiatric and inflammatory diseases" in Arhiv za farmaciju, 71, no. 4 (2021):225-256,
https://doi.org/10.5937/arhfarm71-32523 . .

TY  - CONF
AU  - Radan, Milica
AU  - Ružić, Dušan
AU  - Antonijević, Mirjana
AU  - Đikić, Teodora
AU  - Nikolić, Katarina
PY  - 2021
UR  - https://farfar.pharmacy.bg.ac.rs/handle/123456789/4860
PB  - John Wiley & Sons Ltd.
C3  - Basic & Clinical Pharmacology & Toxicology (BCPT)
T1  - Application of Computational Methods for Antipsychotic Drug Design and Optimization
VL  - 128
IS  - S2
SP  - 3
EP  - 3
DO  - 10.1111/bcpt.13570
ER  - 

@conference{
author = "Radan, Milica and Ružić, Dušan and Antonijević, Mirjana and Đikić, Teodora and Nikolić, Katarina",
year = "2021",
publisher = "John Wiley & Sons Ltd.",
journal = "Basic & Clinical Pharmacology & Toxicology (BCPT)",
title = "Application of Computational Methods for Antipsychotic Drug Design and Optimization",
volume = "128",
number = "S2",
pages = "3-3",
doi = "10.1111/bcpt.13570"
}

Radan, M., Ružić, D., Antonijević, M., Đikić, T.,& Nikolić, K.. (2021). Application of Computational Methods for Antipsychotic Drug Design and Optimization. in Basic & Clinical Pharmacology & Toxicology (BCPT)
John Wiley & Sons Ltd.., 128(S2), 3-3.
https://doi.org/10.1111/bcpt.13570

Radan M, Ružić D, Antonijević M, Đikić T, Nikolić K. Application of Computational Methods for Antipsychotic Drug Design and Optimization. in Basic & Clinical Pharmacology & Toxicology (BCPT). 2021;128(S2):3-3.
doi:10.1111/bcpt.13570 .

Radan, Milica, Ružić, Dušan, Antonijević, Mirjana, Đikić, Teodora, Nikolić, Katarina, "Application of Computational Methods for Antipsychotic Drug Design and Optimization" in Basic & Clinical Pharmacology & Toxicology (BCPT), 128, no. S2 (2021):3-3,
https://doi.org/10.1111/bcpt.13570 . .

TY  - CONF
AU  - Radan, Milica
AU  - Ružić, Dušan
AU  - Antonijević, Milica
AU  - Đikić, Teodora
AU  - Nikolić, Katarina
PY  - 2021
UR  - https://farfar.pharmacy.bg.ac.rs/handle/123456789/4948
C3  - 4th ERNEST conference, virtual meeting, April 12-14, 2021, Poster Booklet.
T1  - Discovery of potential multi-target-directed 5-HT2A receptor ligands
UR  - https://hdl.handle.net/21.15107/rcub_farfar_4948
ER  - 

@conference{
author = "Radan, Milica and Ružić, Dušan and Antonijević, Milica and Đikić, Teodora and Nikolić, Katarina",
year = "2021",
journal = "4th ERNEST conference, virtual meeting, April 12-14, 2021, Poster Booklet.",
title = "Discovery of potential multi-target-directed 5-HT2A receptor ligands",
url = "https://hdl.handle.net/21.15107/rcub_farfar_4948"
}

Radan, M., Ružić, D., Antonijević, M., Đikić, T.,& Nikolić, K.. (2021). Discovery of potential multi-target-directed 5-HT2A receptor ligands. in 4th ERNEST conference, virtual meeting, April 12-14, 2021, Poster Booklet..
https://hdl.handle.net/21.15107/rcub_farfar_4948

Radan M, Ružić D, Antonijević M, Đikić T, Nikolić K. Discovery of potential multi-target-directed 5-HT2A receptor ligands. in 4th ERNEST conference, virtual meeting, April 12-14, 2021, Poster Booklet.. 2021;.
https://hdl.handle.net/21.15107/rcub_farfar_4948 .

Radan, Milica, Ružić, Dušan, Antonijević, Milica, Đikić, Teodora, Nikolić, Katarina, "Discovery of potential multi-target-directed 5-HT2A receptor ligands" in 4th ERNEST conference, virtual meeting, April 12-14, 2021, Poster Booklet. (2021),
https://hdl.handle.net/21.15107/rcub_farfar_4948 .

TY  - CONF
AU  - Escolano, Carmen
AU  - Abas, Sonia
AU  - Rodriguez-Arevalo, Sergio
AU  - Bagan, Andrea
AU  - Griñan-Ferre, Christian
AU  - Vasilopoulou, Fotini
AU  - Pallas, Merce
AU  - Perez Lozano, Pilar
AU  - Brocos-Mosquera, Iria
AU  - Muguruza Carolina
AU  - Callado, Luis
AU  - Perez, Belen
AU  - Brea, Jose
AU  - Loza, M
AU  - Hernandez-Hernandez, Elena
AU  - Garcia-Sevilla, Jesus
AU  - Garcia-Fuster, M
AU  - Radan, Milica
AU  - Nikolić, Katarina
AU  - Đikić, Teodora
AU  - Diaz, Caridad
AU  - Jose Perez del Palacio
AU  - Ramos, Carmen
AU  - Vicente, Francisca
AU  - Molins, Elies
PY  - 2021
UR  - https://farfar.pharmacy.bg.ac.rs/handle/123456789/4859
PB  - Wiley
C3  - The FASEB Journal
T1  - A bicyclic α‑iminophosphonate improves cognitive decline in 5xFAD murine model of neurodegeneration
VL  - 35
IS  - S1
DO  - 10.1096/fasebj.2021.35.S1.04974
ER  - 

@conference{
author = "Escolano, Carmen and Abas, Sonia and Rodriguez-Arevalo, Sergio and Bagan, Andrea and Griñan-Ferre, Christian and Vasilopoulou, Fotini and Pallas, Merce and Perez Lozano, Pilar and Brocos-Mosquera, Iria and Muguruza Carolina and Callado, Luis and Perez, Belen and Brea, Jose and Loza, M and Hernandez-Hernandez, Elena and Garcia-Sevilla, Jesus and Garcia-Fuster, M and Radan, Milica and Nikolić, Katarina and Đikić, Teodora and Diaz, Caridad and Jose Perez del Palacio and Ramos, Carmen and Vicente, Francisca and Molins, Elies",
year = "2021",
publisher = "Wiley",
journal = "The FASEB Journal",
title = "A bicyclic α‑iminophosphonate improves cognitive decline in 5xFAD murine model of neurodegeneration",
volume = "35",
number = "S1",
doi = "10.1096/fasebj.2021.35.S1.04974"
}

Escolano, C., Abas, S., Rodriguez-Arevalo, S., Bagan, A., Griñan-Ferre, C., Vasilopoulou, F., Pallas, M., Perez Lozano, P., Brocos-Mosquera, I., Muguruza Carolina, Callado, L., Perez, B., Brea, J., Loza, M., Hernandez-Hernandez, E., Garcia-Sevilla, J., Garcia-Fuster, M., Radan, M., Nikolić, K., Đikić, T., Diaz, C., Jose Perez del Palacio, Ramos, C., Vicente, F.,& Molins, E.. (2021). A bicyclic α‑iminophosphonate improves cognitive decline in 5xFAD murine model of neurodegeneration. in The FASEB Journal
Wiley., 35(S1).
https://doi.org/10.1096/fasebj.2021.35.S1.04974

Escolano C, Abas S, Rodriguez-Arevalo S, Bagan A, Griñan-Ferre C, Vasilopoulou F, Pallas M, Perez Lozano P, Brocos-Mosquera I, Muguruza Carolina, Callado L, Perez B, Brea J, Loza M, Hernandez-Hernandez E, Garcia-Sevilla J, Garcia-Fuster M, Radan M, Nikolić K, Đikić T, Diaz C, Jose Perez del Palacio, Ramos C, Vicente F, Molins E. A bicyclic α‑iminophosphonate improves cognitive decline in 5xFAD murine model of neurodegeneration. in The FASEB Journal. 2021;35(S1).
doi:10.1096/fasebj.2021.35.S1.04974 .

Escolano, Carmen, Abas, Sonia, Rodriguez-Arevalo, Sergio, Bagan, Andrea, Griñan-Ferre, Christian, Vasilopoulou, Fotini, Pallas, Merce, Perez Lozano, Pilar, Brocos-Mosquera, Iria, Muguruza Carolina, Callado, Luis, Perez, Belen, Brea, Jose, Loza, M, Hernandez-Hernandez, Elena, Garcia-Sevilla, Jesus, Garcia-Fuster, M, Radan, Milica, Nikolić, Katarina, Đikić, Teodora, Diaz, Caridad, Jose Perez del Palacio, Ramos, Carmen, Vicente, Francisca, Molins, Elies, "A bicyclic α‑iminophosphonate improves cognitive decline in 5xFAD murine model of neurodegeneration" in The FASEB Journal, 35, no. S1 (2021),
https://doi.org/10.1096/fasebj.2021.35.S1.04974 . .

TY  - CONF
AU  - Radan, Milica
AU  - Ružić, Dušan
AU  - Antonijević, Mirjana
AU  - Đikić, Teodora
AU  - Nikolić, Katarina
PY  - 2020
UR  - https://farfar.pharmacy.bg.ac.rs/handle/123456789/4856
PB  - EFMC-ISMC & EFMC-YMCS
C3  - EFMC-ISMC & EFMC-YMCS Virtual poster session Powered by the EFMC Young Scientists Network, September 9, 2020, Book of Abstracts
T1  - In silico rational druga design and modelling studies of novel 5-HT2A receptor antagonsts
SP  - 51
EP  - 51
UR  - https://hdl.handle.net/21.15107/rcub_farfar_4856
ER  - 

@conference{
author = "Radan, Milica and Ružić, Dušan and Antonijević, Mirjana and Đikić, Teodora and Nikolić, Katarina",
year = "2020",
publisher = "EFMC-ISMC & EFMC-YMCS",
journal = "EFMC-ISMC & EFMC-YMCS Virtual poster session Powered by the EFMC Young Scientists Network, September 9, 2020, Book of Abstracts",
title = "In silico rational druga design and modelling studies of novel 5-HT2A receptor antagonsts",
pages = "51-51",
url = "https://hdl.handle.net/21.15107/rcub_farfar_4856"
}

Radan, M., Ružić, D., Antonijević, M., Đikić, T.,& Nikolić, K.. (2020). In silico rational druga design and modelling studies of novel 5-HT2A receptor antagonsts. in EFMC-ISMC & EFMC-YMCS Virtual poster session Powered by the EFMC Young Scientists Network, September 9, 2020, Book of Abstracts
EFMC-ISMC & EFMC-YMCS., 51-51.
https://hdl.handle.net/21.15107/rcub_farfar_4856

Radan M, Ružić D, Antonijević M, Đikić T, Nikolić K. In silico rational druga design and modelling studies of novel 5-HT2A receptor antagonsts. in EFMC-ISMC & EFMC-YMCS Virtual poster session Powered by the EFMC Young Scientists Network, September 9, 2020, Book of Abstracts. 2020;:51-51.
https://hdl.handle.net/21.15107/rcub_farfar_4856 .

Radan, Milica, Ružić, Dušan, Antonijević, Mirjana, Đikić, Teodora, Nikolić, Katarina, "In silico rational druga design and modelling studies of novel 5-HT2A receptor antagonsts" in EFMC-ISMC & EFMC-YMCS Virtual poster session Powered by the EFMC Young Scientists Network, September 9, 2020, Book of Abstracts (2020):51-51,
https://hdl.handle.net/21.15107/rcub_farfar_4856 .

TY  - CONF
AU  - Radan, Milica
AU  - Ružić, Dušan
AU  - Antonijević, Mirjana
AU  - Đikić, Teodora
AU  - Nikolić, Katarina
PY  - 2020
UR  - https://farfar.pharmacy.bg.ac.rs/handle/123456789/4937
C3  - 10th International Conference on Biotechnology and Bioengineering (ICBB2020). Dec. 16-18, 2020. Virtual conference
T1  - Application of computational methods for antipsychotic drug design and optimization
SP  - 16
EP  - 16
UR  - https://hdl.handle.net/21.15107/rcub_farfar_4937
ER  - 

@conference{
author = "Radan, Milica and Ružić, Dušan and Antonijević, Mirjana and Đikić, Teodora and Nikolić, Katarina",
year = "2020",
journal = "10th International Conference on Biotechnology and Bioengineering (ICBB2020). Dec. 16-18, 2020. Virtual conference",
title = "Application of computational methods for antipsychotic drug design and optimization",
pages = "16-16",
url = "https://hdl.handle.net/21.15107/rcub_farfar_4937"
}

Radan, M., Ružić, D., Antonijević, M., Đikić, T.,& Nikolić, K.. (2020). Application of computational methods for antipsychotic drug design and optimization. in 10th International Conference on Biotechnology and Bioengineering (ICBB2020). Dec. 16-18, 2020. Virtual conference, 16-16.
https://hdl.handle.net/21.15107/rcub_farfar_4937

Radan M, Ružić D, Antonijević M, Đikić T, Nikolić K. Application of computational methods for antipsychotic drug design and optimization. in 10th International Conference on Biotechnology and Bioengineering (ICBB2020). Dec. 16-18, 2020. Virtual conference. 2020;:16-16.
https://hdl.handle.net/21.15107/rcub_farfar_4937 .

Radan, Milica, Ružić, Dušan, Antonijević, Mirjana, Đikić, Teodora, Nikolić, Katarina, "Application of computational methods for antipsychotic drug design and optimization" in 10th International Conference on Biotechnology and Bioengineering (ICBB2020). Dec. 16-18, 2020. Virtual conference (2020):16-16,
https://hdl.handle.net/21.15107/rcub_farfar_4937 .

TY  - CONF
AU  - Radan, Milica
AU  - Ružić, Dušan
AU  - Antonijević, Mirjana
AU  - Đikić, Teodora
AU  - Nikolić, Katarina
PY  - 2020
UR  - https://farfar.pharmacy.bg.ac.rs/handle/123456789/4873
PB  - European Research Network on Signal Transduction (ERNEST) CA18133
C3  - 3rd Meeting of the European Research Network on Signal Transduction (ERNEST COST Action CA18133), Signal transduction: From the genomic to the systems level (and everything in between), October 12-14, 2020, Abstract Booklet
T1  - Discovery of new 5-HT2A receptor antagonists with a strategy of combining ligand and target-based drug design methodologies
SP  - 75
EP  - 75
UR  - https://hdl.handle.net/21.15107/rcub_farfar_4873
ER  - 

@conference{
author = "Radan, Milica and Ružić, Dušan and Antonijević, Mirjana and Đikić, Teodora and Nikolić, Katarina",
year = "2020",
publisher = "European Research Network on Signal Transduction (ERNEST) CA18133",
journal = "3rd Meeting of the European Research Network on Signal Transduction (ERNEST COST Action CA18133), Signal transduction: From the genomic to the systems level (and everything in between), October 12-14, 2020, Abstract Booklet",
title = "Discovery of new 5-HT2A receptor antagonists with a strategy of combining ligand and target-based drug design methodologies",
pages = "75-75",
url = "https://hdl.handle.net/21.15107/rcub_farfar_4873"
}

Radan, M., Ružić, D., Antonijević, M., Đikić, T.,& Nikolić, K.. (2020). Discovery of new 5-HT2A receptor antagonists with a strategy of combining ligand and target-based drug design methodologies. in 3rd Meeting of the European Research Network on Signal Transduction (ERNEST COST Action CA18133), Signal transduction: From the genomic to the systems level (and everything in between), October 12-14, 2020, Abstract Booklet
European Research Network on Signal Transduction (ERNEST) CA18133., 75-75.
https://hdl.handle.net/21.15107/rcub_farfar_4873

Radan M, Ružić D, Antonijević M, Đikić T, Nikolić K. Discovery of new 5-HT2A receptor antagonists with a strategy of combining ligand and target-based drug design methodologies. in 3rd Meeting of the European Research Network on Signal Transduction (ERNEST COST Action CA18133), Signal transduction: From the genomic to the systems level (and everything in between), October 12-14, 2020, Abstract Booklet. 2020;:75-75.
https://hdl.handle.net/21.15107/rcub_farfar_4873 .

Radan, Milica, Ružić, Dušan, Antonijević, Mirjana, Đikić, Teodora, Nikolić, Katarina, "Discovery of new 5-HT2A receptor antagonists with a strategy of combining ligand and target-based drug design methodologies" in 3rd Meeting of the European Research Network on Signal Transduction (ERNEST COST Action CA18133), Signal transduction: From the genomic to the systems level (and everything in between), October 12-14, 2020, Abstract Booklet (2020):75-75,
https://hdl.handle.net/21.15107/rcub_farfar_4873 .

TY  - CONF
AU  - Radan, Milica
AU  - Ružić, Dušan
AU  - Antonijević, Mirjana
AU  - Đikić, Teodora
AU  - Nikolić, Katarina
PY  - 2020
UR  - https://farfar.pharmacy.bg.ac.rs/handle/123456789/4855
AB  - Serotonin 5-HT2A receptors (5-HT2AR) are highly expressed in human prefrontal cortex, essential for
learning and cognition [1]. Consequently, antagonists of these receptors are effective in treatment of
various neuropsychiatric disorders, such as depression, insomnia, schizophrenia, anxiety, and
cent progress in molecular modelling studies has led to significant success
in drug discovery using ligand and target-based methods. To design novel potent 5-HT2AR antagonists,
we report a strategy of combining three-dimensional quantitative structure-activity relationship (3DQSAR)
modelling with molecular docking and molecular dynamic (MD) simulation. Based on the
common structural features, data set of 75 compounds was divided into three clusters. Firstly, MD
simulations were carried out for each cluster representative in complex with 5-HT2AR, providing
important molecular level insight into their structure and dynamics. Afterward, to provide more
accurate information about binding modes in the active site of the receptor, obtained conformations
were used for docking studies and generation of the virtually bioactive conformations of all studied
ligands. In addition, 3D-QSAR study, utilizing selected conformers, was carried out to gain further
insights into the structural requirements that affect their antagonistic activity. Besides, some
commercially available 5-HT2AR antagonists were examined through in vitro PAMPA essay, as well as
in silico computational methods not only to improve BBB permeability of new designed compounds,
but also to establish promising tool to study their membrane permeability in detail. Overall, these and
future results will provide new methodologies that could be used as guidelines for rational drug design
of novel 5-HT2AR antagonists.
PB  - European Research Network on Signal Transduction (ERNEST) CA18133
C3  - 2nd ERNEST Online Meeting New Perspectives in Signal Transduction: GPCRs and Beyond, 28-30 March 2020, Abstract Book
T1  - Combined ligand-based and structure-based approaches in rational drug design of novel 5-HT2A receptor antagonists
SP  - 10
EP  - 10
UR  - https://hdl.handle.net/21.15107/rcub_farfar_4855
ER  - 

@conference{
author = "Radan, Milica and Ružić, Dušan and Antonijević, Mirjana and Đikić, Teodora and Nikolić, Katarina",
year = "2020",
abstract = "Serotonin 5-HT2A receptors (5-HT2AR) are highly expressed in human prefrontal cortex, essential for
learning and cognition [1]. Consequently, antagonists of these receptors are effective in treatment of
various neuropsychiatric disorders, such as depression, insomnia, schizophrenia, anxiety, and
cent progress in molecular modelling studies has led to significant success
in drug discovery using ligand and target-based methods. To design novel potent 5-HT2AR antagonists,
we report a strategy of combining three-dimensional quantitative structure-activity relationship (3DQSAR)
modelling with molecular docking and molecular dynamic (MD) simulation. Based on the
common structural features, data set of 75 compounds was divided into three clusters. Firstly, MD
simulations were carried out for each cluster representative in complex with 5-HT2AR, providing
important molecular level insight into their structure and dynamics. Afterward, to provide more
accurate information about binding modes in the active site of the receptor, obtained conformations
were used for docking studies and generation of the virtually bioactive conformations of all studied
ligands. In addition, 3D-QSAR study, utilizing selected conformers, was carried out to gain further
insights into the structural requirements that affect their antagonistic activity. Besides, some
commercially available 5-HT2AR antagonists were examined through in vitro PAMPA essay, as well as
in silico computational methods not only to improve BBB permeability of new designed compounds,
but also to establish promising tool to study their membrane permeability in detail. Overall, these and
future results will provide new methodologies that could be used as guidelines for rational drug design
of novel 5-HT2AR antagonists.",
publisher = "European Research Network on Signal Transduction (ERNEST) CA18133",
journal = "2nd ERNEST Online Meeting New Perspectives in Signal Transduction: GPCRs and Beyond, 28-30 March 2020, Abstract Book",
title = "Combined ligand-based and structure-based approaches in rational drug design of novel 5-HT2A receptor antagonists",
pages = "10-10",
url = "https://hdl.handle.net/21.15107/rcub_farfar_4855"
}

Radan, M., Ružić, D., Antonijević, M., Đikić, T.,& Nikolić, K.. (2020). Combined ligand-based and structure-based approaches in rational drug design of novel 5-HT2A receptor antagonists. in 2nd ERNEST Online Meeting New Perspectives in Signal Transduction: GPCRs and Beyond, 28-30 March 2020, Abstract Book
European Research Network on Signal Transduction (ERNEST) CA18133., 10-10.
https://hdl.handle.net/21.15107/rcub_farfar_4855

Radan M, Ružić D, Antonijević M, Đikić T, Nikolić K. Combined ligand-based and structure-based approaches in rational drug design of novel 5-HT2A receptor antagonists. in 2nd ERNEST Online Meeting New Perspectives in Signal Transduction: GPCRs and Beyond, 28-30 March 2020, Abstract Book. 2020;:10-10.
https://hdl.handle.net/21.15107/rcub_farfar_4855 .

Radan, Milica, Ružić, Dušan, Antonijević, Mirjana, Đikić, Teodora, Nikolić, Katarina, "Combined ligand-based and structure-based approaches in rational drug design of novel 5-HT2A receptor antagonists" in 2nd ERNEST Online Meeting New Perspectives in Signal Transduction: GPCRs and Beyond, 28-30 March 2020, Abstract Book (2020):10-10,
https://hdl.handle.net/21.15107/rcub_farfar_4855 .

TY  - JOUR
AU  - Abás, Sònia
AU  - Rodríguez-Arévalo, Sergio
AU  - Bagán, Andrea
AU  - Griñán-Ferré, Christian
AU  - Vasilopoulou, Foteini
AU  - Brocos-Mosquera, Iria
AU  - Muguruza, Carolina
AU  - Pérez, Belén
AU  - Molins, Elies
AU  - Luque, F. Javier
AU  - Pérez-Lozano, Pilar
AU  - De Jonghe, Steven
AU  - Daelemans, Dirk
AU  - Naesens, Lieve
AU  - Brea, José
AU  - Loza, M. Isabel
AU  - Hernández-Hernández, Elena
AU  - García-Sevilla, Jesús A.
AU  - García-Fuster, M. Julia
AU  - Radan, Milica
AU  - Đikić, Teodora
AU  - Nikolić, Katarina
AU  - Pallàs, Mercè
AU  - Callado, Luis F.
AU  - Escolano, Carmen
PY  - 2020
UR  - https://farfar.pharmacy.bg.ac.rs/handle/123456789/3768
AB  - Page 3630. The affiliation of the following authors needs to be corrected. Iria Brocos-Mosquera is affiliated with Department of Pharmacology, University of the Basque Country, UPV/ EHU, E-48940 Leioa, Bizkaia, Spain, and Centro de Investigacioìn Biomeìdica en Red de Salud Mental, CIBERSAM, Spain. Carolina Muguruza is affiliated with Department of Pharmacology, University of the Basque Country, UPV/ EHU, E-48940 Leioa, Bizkaia, Spain, and Centro de Investigacioìn Biomeìdica en Red de Salud Mental, CIBERSAM, Spain. Luis F. Callado is affiliated with Department of Pharmacology, University of the Basque Country, UPV/EHU, E-48940 Leioa, Bizkaia, Spain, and Centro de Investigacioìn Biomeìdica en Red de Salud Mental, CIBERSAM, Spain.
PB  - American Chemical Society
T2  - Journal of Medicinal Chemistry
T1  - Erratum: Bicyclic α-Iminophosphonates as High Affinity Imidazoline I2Receptor Ligands for Alzheimer's Disease (Journal of Medicinal Chemistry (2020) 63:7 (3610−3633) DOI: 10.1021/acs.jmedchem.9b02080)
VL  - 63
IS  - 18
SP  - 10529
DO  - 10.1021/acs.jmedchem.0c01324
ER  - 

@article{
author = "Abás, Sònia and Rodríguez-Arévalo, Sergio and Bagán, Andrea and Griñán-Ferré, Christian and Vasilopoulou, Foteini and Brocos-Mosquera, Iria and Muguruza, Carolina and Pérez, Belén and Molins, Elies and Luque, F. Javier and Pérez-Lozano, Pilar and De Jonghe, Steven and Daelemans, Dirk and Naesens, Lieve and Brea, José and Loza, M. Isabel and Hernández-Hernández, Elena and García-Sevilla, Jesús A. and García-Fuster, M. Julia and Radan, Milica and Đikić, Teodora and Nikolić, Katarina and Pallàs, Mercè and Callado, Luis F. and Escolano, Carmen",
year = "2020",
abstract = "Page 3630. The affiliation of the following authors needs to be corrected. Iria Brocos-Mosquera is affiliated with Department of Pharmacology, University of the Basque Country, UPV/ EHU, E-48940 Leioa, Bizkaia, Spain, and Centro de Investigacioìn Biomeìdica en Red de Salud Mental, CIBERSAM, Spain. Carolina Muguruza is affiliated with Department of Pharmacology, University of the Basque Country, UPV/ EHU, E-48940 Leioa, Bizkaia, Spain, and Centro de Investigacioìn Biomeìdica en Red de Salud Mental, CIBERSAM, Spain. Luis F. Callado is affiliated with Department of Pharmacology, University of the Basque Country, UPV/EHU, E-48940 Leioa, Bizkaia, Spain, and Centro de Investigacioìn Biomeìdica en Red de Salud Mental, CIBERSAM, Spain.",
publisher = "American Chemical Society",
journal = "Journal of Medicinal Chemistry",
title = "Erratum: Bicyclic α-Iminophosphonates as High Affinity Imidazoline I2Receptor Ligands for Alzheimer's Disease (Journal of Medicinal Chemistry (2020) 63:7 (3610−3633) DOI: 10.1021/acs.jmedchem.9b02080)",
volume = "63",
number = "18",
pages = "10529",
doi = "10.1021/acs.jmedchem.0c01324"
}

Abás, S., Rodríguez-Arévalo, S., Bagán, A., Griñán-Ferré, C., Vasilopoulou, F., Brocos-Mosquera, I., Muguruza, C., Pérez, B., Molins, E., Luque, F. J., Pérez-Lozano, P., De Jonghe, S., Daelemans, D., Naesens, L., Brea, J., Loza, M. I., Hernández-Hernández, E., García-Sevilla, J. A., García-Fuster, M. J., Radan, M., Đikić, T., Nikolić, K., Pallàs, M., Callado, L. F.,& Escolano, C.. (2020). Erratum: Bicyclic α-Iminophosphonates as High Affinity Imidazoline I2Receptor Ligands for Alzheimer's Disease (Journal of Medicinal Chemistry (2020) 63:7 (3610−3633) DOI: 10.1021/acs.jmedchem.9b02080). in Journal of Medicinal Chemistry
American Chemical Society., 63(18), 10529.
https://doi.org/10.1021/acs.jmedchem.0c01324

Abás S, Rodríguez-Arévalo S, Bagán A, Griñán-Ferré C, Vasilopoulou F, Brocos-Mosquera I, Muguruza C, Pérez B, Molins E, Luque FJ, Pérez-Lozano P, De Jonghe S, Daelemans D, Naesens L, Brea J, Loza MI, Hernández-Hernández E, García-Sevilla JA, García-Fuster MJ, Radan M, Đikić T, Nikolić K, Pallàs M, Callado LF, Escolano C. Erratum: Bicyclic α-Iminophosphonates as High Affinity Imidazoline I2Receptor Ligands for Alzheimer's Disease (Journal of Medicinal Chemistry (2020) 63:7 (3610−3633) DOI: 10.1021/acs.jmedchem.9b02080). in Journal of Medicinal Chemistry. 2020;63(18):10529.
doi:10.1021/acs.jmedchem.0c01324 .

Abás, Sònia, Rodríguez-Arévalo, Sergio, Bagán, Andrea, Griñán-Ferré, Christian, Vasilopoulou, Foteini, Brocos-Mosquera, Iria, Muguruza, Carolina, Pérez, Belén, Molins, Elies, Luque, F. Javier, Pérez-Lozano, Pilar, De Jonghe, Steven, Daelemans, Dirk, Naesens, Lieve, Brea, José, Loza, M. Isabel, Hernández-Hernández, Elena, García-Sevilla, Jesús A., García-Fuster, M. Julia, Radan, Milica, Đikić, Teodora, Nikolić, Katarina, Pallàs, Mercè, Callado, Luis F., Escolano, Carmen, "Erratum: Bicyclic α-Iminophosphonates as High Affinity Imidazoline I2Receptor Ligands for Alzheimer's Disease (Journal of Medicinal Chemistry (2020) 63:7 (3610−3633) DOI: 10.1021/acs.jmedchem.9b02080)" in Journal of Medicinal Chemistry, 63, no. 18 (2020):10529,
https://doi.org/10.1021/acs.jmedchem.0c01324 . .

TY  - JOUR
AU  - Abás, Sònia
AU  - Rodríguez-Arévalo, Sergio
AU  - Bagán, Andrea
AU  - Griñán-Ferré, Christian
AU  - Vasilopoulou, Foteini
AU  - Brocos-Mosquera, Iria
AU  - Muguruza, Carolina
AU  - Pérez, Belén
AU  - Molins, Elies
AU  - Luque, F. Javier
AU  - Pérez-Lozano, Pilar
AU  - De Jonghe, Steven
AU  - Daelemans, Dirk
AU  - Naesens, Lieve
AU  - Brea, José
AU  - Loza, M. Isabel
AU  - Hernández-Hernández, Elena
AU  - García-Sevilla, Jesús A.
AU  - García-Fuster, M. Julia
AU  - Radan, Milica
AU  - Đikić, Teodora
AU  - Nikolić, Katarina
AU  - Pallàs, Mercè
AU  - Callado, Luis F.
AU  - Escolano, Carmen
PY  - 2020
UR  - https://farfar.pharmacy.bg.ac.rs/handle/123456789/3576
AB  - Imidazoline I2 receptors (I2-IR), widely distributed in the CNS and altered in patients that suffer from neurodegenerative disorders, are orphans from a structural point of view, and new I2-IR ligands are urgently required for improving their pharmacological characterization. We report the synthesis and three-dimensional quantitative structure-activity relationship (3D-QSAR) studies of a new family of bicyclic α-iminophosphonates endowed with relevant affinities for human brain I2-IR. Acute treatment in mice with a selected compound significantly decreased Fas-associated protein with death domain (FADD) in the hippocampus, a key signaling mediator of neuroprotective actions. Additionally, in vivo studies in the familial Alzheimer's disease 5xFAD murine model revealed beneficial effects in behavior and cognition. These results are supported by changes in molecular pathways related to cognitive decline and Alzheimer's disease. Therefore, bicyclic α-iminophosphonates are tools that may open new therapeutic avenues for I2-IR, particularly for unmet neurodegenerative conditions.
PB  - American Chemical Society
T2  - Journal of Medicinal Chemistry
T1  - Bicyclic α-Iminophosphonates as High Affinity Imidazoline I2 Receptor Ligands for Alzheimer's Disease
VL  - 63
IS  - 7
SP  - 3610
EP  - 3633
DO  - 10.1021/acs.jmedchem.9b02080
ER  - 

@article{
author = "Abás, Sònia and Rodríguez-Arévalo, Sergio and Bagán, Andrea and Griñán-Ferré, Christian and Vasilopoulou, Foteini and Brocos-Mosquera, Iria and Muguruza, Carolina and Pérez, Belén and Molins, Elies and Luque, F. Javier and Pérez-Lozano, Pilar and De Jonghe, Steven and Daelemans, Dirk and Naesens, Lieve and Brea, José and Loza, M. Isabel and Hernández-Hernández, Elena and García-Sevilla, Jesús A. and García-Fuster, M. Julia and Radan, Milica and Đikić, Teodora and Nikolić, Katarina and Pallàs, Mercè and Callado, Luis F. and Escolano, Carmen",
year = "2020",
abstract = "Imidazoline I2 receptors (I2-IR), widely distributed in the CNS and altered in patients that suffer from neurodegenerative disorders, are orphans from a structural point of view, and new I2-IR ligands are urgently required for improving their pharmacological characterization. We report the synthesis and three-dimensional quantitative structure-activity relationship (3D-QSAR) studies of a new family of bicyclic α-iminophosphonates endowed with relevant affinities for human brain I2-IR. Acute treatment in mice with a selected compound significantly decreased Fas-associated protein with death domain (FADD) in the hippocampus, a key signaling mediator of neuroprotective actions. Additionally, in vivo studies in the familial Alzheimer's disease 5xFAD murine model revealed beneficial effects in behavior and cognition. These results are supported by changes in molecular pathways related to cognitive decline and Alzheimer's disease. Therefore, bicyclic α-iminophosphonates are tools that may open new therapeutic avenues for I2-IR, particularly for unmet neurodegenerative conditions.",
publisher = "American Chemical Society",
journal = "Journal of Medicinal Chemistry",
title = "Bicyclic α-Iminophosphonates as High Affinity Imidazoline I2 Receptor Ligands for Alzheimer's Disease",
volume = "63",
number = "7",
pages = "3610-3633",
doi = "10.1021/acs.jmedchem.9b02080"
}

Abás, S., Rodríguez-Arévalo, S., Bagán, A., Griñán-Ferré, C., Vasilopoulou, F., Brocos-Mosquera, I., Muguruza, C., Pérez, B., Molins, E., Luque, F. J., Pérez-Lozano, P., De Jonghe, S., Daelemans, D., Naesens, L., Brea, J., Loza, M. I., Hernández-Hernández, E., García-Sevilla, J. A., García-Fuster, M. J., Radan, M., Đikić, T., Nikolić, K., Pallàs, M., Callado, L. F.,& Escolano, C.. (2020). Bicyclic α-Iminophosphonates as High Affinity Imidazoline I2 Receptor Ligands for Alzheimer's Disease. in Journal of Medicinal Chemistry
American Chemical Society., 63(7), 3610-3633.
https://doi.org/10.1021/acs.jmedchem.9b02080

Abás S, Rodríguez-Arévalo S, Bagán A, Griñán-Ferré C, Vasilopoulou F, Brocos-Mosquera I, Muguruza C, Pérez B, Molins E, Luque FJ, Pérez-Lozano P, De Jonghe S, Daelemans D, Naesens L, Brea J, Loza MI, Hernández-Hernández E, García-Sevilla JA, García-Fuster MJ, Radan M, Đikić T, Nikolić K, Pallàs M, Callado LF, Escolano C. Bicyclic α-Iminophosphonates as High Affinity Imidazoline I2 Receptor Ligands for Alzheimer's Disease. in Journal of Medicinal Chemistry. 2020;63(7):3610-3633.
doi:10.1021/acs.jmedchem.9b02080 .

Abás, Sònia, Rodríguez-Arévalo, Sergio, Bagán, Andrea, Griñán-Ferré, Christian, Vasilopoulou, Foteini, Brocos-Mosquera, Iria, Muguruza, Carolina, Pérez, Belén, Molins, Elies, Luque, F. Javier, Pérez-Lozano, Pilar, De Jonghe, Steven, Daelemans, Dirk, Naesens, Lieve, Brea, José, Loza, M. Isabel, Hernández-Hernández, Elena, García-Sevilla, Jesús A., García-Fuster, M. Julia, Radan, Milica, Đikić, Teodora, Nikolić, Katarina, Pallàs, Mercè, Callado, Luis F., Escolano, Carmen, "Bicyclic α-Iminophosphonates as High Affinity Imidazoline I2 Receptor Ligands for Alzheimer's Disease" in Journal of Medicinal Chemistry, 63, no. 7 (2020):3610-3633,
https://doi.org/10.1021/acs.jmedchem.9b02080 . .

TY  - CONF
AU  - Radan, Milica
AU  - Antonijević, Mirjana
AU  - Ružić, Dušan
AU  - Đikić, Teodora
AU  - Agbaba, Danica
AU  - Nikolić, Katarina
PY  - 2019
UR  - https://farfar.pharmacy.bg.ac.rs/handle/123456789/4886
AB  - The serotonin 5-HT2A receptors are widely distributed throughout the central and the peripheral nervous system where they
play a key role in many physiological functions. Abnormal activity of 5-HT2A receptors is associated with various neurological
disorders, such as depression, schizophrenia, anxiety, and Parkinson disease. In order to analyze 3D-structure of the pharmacophore as well as binding kinetics of 5-HT2A-R antagonists, we have combined ligand and structure based approaches.
Three-dimensional quantitative structure-activity relationship (3D-QSAR) study in combination with molecular docking and
molecular dynamic (MD) simulation was used to identify key substituents responsible for high binding affinity and selectivity of
5-HT2A antagonists. The study was performed on wide range of structurally diverse antagonists that were divided into three
different clusters: clozapine, ziprasidone, and CHEMBL240876 derivates. We have obtained three different inactive, antagonistbound,
conformations of this receptor by using the 50ns long MD simulations with each cluster representative. Subsequently,
these conformations were used as templates for docking studies in order to find virtually bioactive conformations of ligands.
Selected virtually bioactive conformations were used for calculation of specific molecular descriptors (Grid Independent
Descriptors- GRIND) and 3D-QSAR model building. The 3D-QSAR approach was used to select the most influential variables
which were used for clarifying the structural features required for 5-HT2A antagonists. The reliability and predictive power of the
model was assessed using an external test set compounds and showed reasonable external predictability. The study provides
valuable information about the key structural features that are required in the rational drug design of novel 5-HT2A antagonists.
PB  - Centar za eksperimentalnu i primenjenu fiziologiju Farmaceutskog fakulteta Univerziteta u Beogradu
C3  - 2. Simpozijum iz biomedicine: bazična i klinička Neuronauka, KNJIGA SAŽETAKA, Farmaceutski fakultet - Univerzitet u Beogradu, 9. maj 2019.
T1  - Structure and ligand based drug design strategies in the development of novel serotonin 5-HTt2a receptor antagonists
SP  - 14
EP  - 15
UR  - https://hdl.handle.net/21.15107/rcub_farfar_4886
ER  - 

@conference{
author = "Radan, Milica and Antonijević, Mirjana and Ružić, Dušan and Đikić, Teodora and Agbaba, Danica and Nikolić, Katarina",
year = "2019",
abstract = "The serotonin 5-HT2A receptors are widely distributed throughout the central and the peripheral nervous system where they
play a key role in many physiological functions. Abnormal activity of 5-HT2A receptors is associated with various neurological
disorders, such as depression, schizophrenia, anxiety, and Parkinson disease. In order to analyze 3D-structure of the pharmacophore as well as binding kinetics of 5-HT2A-R antagonists, we have combined ligand and structure based approaches.
Three-dimensional quantitative structure-activity relationship (3D-QSAR) study in combination with molecular docking and
molecular dynamic (MD) simulation was used to identify key substituents responsible for high binding affinity and selectivity of
5-HT2A antagonists. The study was performed on wide range of structurally diverse antagonists that were divided into three
different clusters: clozapine, ziprasidone, and CHEMBL240876 derivates. We have obtained three different inactive, antagonistbound,
conformations of this receptor by using the 50ns long MD simulations with each cluster representative. Subsequently,
these conformations were used as templates for docking studies in order to find virtually bioactive conformations of ligands.
Selected virtually bioactive conformations were used for calculation of specific molecular descriptors (Grid Independent
Descriptors- GRIND) and 3D-QSAR model building. The 3D-QSAR approach was used to select the most influential variables
which were used for clarifying the structural features required for 5-HT2A antagonists. The reliability and predictive power of the
model was assessed using an external test set compounds and showed reasonable external predictability. The study provides
valuable information about the key structural features that are required in the rational drug design of novel 5-HT2A antagonists.",
publisher = "Centar za eksperimentalnu i primenjenu fiziologiju Farmaceutskog fakulteta Univerziteta u Beogradu",
journal = "2. Simpozijum iz biomedicine: bazična i klinička Neuronauka, KNJIGA SAŽETAKA, Farmaceutski fakultet - Univerzitet u Beogradu, 9. maj 2019.",
title = "Structure and ligand based drug design strategies in the development of novel serotonin 5-HTt2a receptor antagonists",
pages = "14-15",
url = "https://hdl.handle.net/21.15107/rcub_farfar_4886"
}

Radan, M., Antonijević, M., Ružić, D., Đikić, T., Agbaba, D.,& Nikolić, K.. (2019). Structure and ligand based drug design strategies in the development of novel serotonin 5-HTt2a receptor antagonists. in 2. Simpozijum iz biomedicine: bazična i klinička Neuronauka, KNJIGA SAŽETAKA, Farmaceutski fakultet - Univerzitet u Beogradu, 9. maj 2019.
Centar za eksperimentalnu i primenjenu fiziologiju Farmaceutskog fakulteta Univerziteta u Beogradu., 14-15.
https://hdl.handle.net/21.15107/rcub_farfar_4886

Radan M, Antonijević M, Ružić D, Đikić T, Agbaba D, Nikolić K. Structure and ligand based drug design strategies in the development of novel serotonin 5-HTt2a receptor antagonists. in 2. Simpozijum iz biomedicine: bazična i klinička Neuronauka, KNJIGA SAŽETAKA, Farmaceutski fakultet - Univerzitet u Beogradu, 9. maj 2019.. 2019;:14-15.
https://hdl.handle.net/21.15107/rcub_farfar_4886 .

Radan, Milica, Antonijević, Mirjana, Ružić, Dušan, Đikić, Teodora, Agbaba, Danica, Nikolić, Katarina, "Structure and ligand based drug design strategies in the development of novel serotonin 5-HTt2a receptor antagonists" in 2. Simpozijum iz biomedicine: bazična i klinička Neuronauka, KNJIGA SAŽETAKA, Farmaceutski fakultet - Univerzitet u Beogradu, 9. maj 2019. (2019):14-15,
https://hdl.handle.net/21.15107/rcub_farfar_4886 .

TY  - CONF
AU  - Radan, Milica
AU  - Antonijević, Mirjana
AU  - Đikić, Teodora
AU  - Ružić, Dušan
AU  - Nikolić, Katarina
PY  - 2019
UR  - https://farfar.pharmacy.bg.ac.rs/handle/123456789/4947
AB  - Serotonin 5-HT2A receptors are widely distributed in the human brain where they play a key role in
many physiological functions. Numerous neurological disorders caused by 5-HT2A malfunction have
made it a very attractive target. Therefore, analysis of 3D-structure of the pharmacophore as well as
binding kinetics of 5-HT2A antagonists would be beneficial for future rational drug design. Three dimensional quantitative structure-activity relationship (3D-QSAR) study was combined with molecular docking and molecular dynamic (MD) simulation in order to find crucial structural features responsible for high binding affinity and selectivity of 5-HT2A antagonists. This study was performed on wide range of structurally diverse antagonists that were divided into three different clusters: clozapine, ziprasidone, and CHEMBL240876 derivates. We have used 50ns MD simulations to obtain inactive, antagonist bound, conformations of each cluster representative. Subsequently, these conformations were used as templates for docking studies in order to find virtually bioactive conformations of examined compounds.
Selected virtually bioactive conformations were used for generation of specific molecular descriptors
(Grid Independent Descriptors- GRIND) and 3D-QSAR model building. The 3D-QSAR approach was used to identify the most important structural determinants responsible for the antagonistic activity and to propose structural modifications for novel antagonists of serotonin 5-HT2A receptors. Furthermore, diverse internal and external validation methods were applied. Obtained statistical parameters indicated the reliability and good predictive potential of the created model. Following these findings we have identified differences and similarities in the binding mode and pharmacophores of structurally diverse 5-HT2A antagonists as well as conformational changes they provoke.
PB  - University of Kragujevac, Kragujevac, Serbia
PB  - Bioengineering Reserach and
Development Centre BioIRC
C3  - ICCB 2019 Procedings - 8th International Conference on Computational Bioengineering, 4-6 September 2019, Belgrade, Serbia
T1  - Combined 3D-QSAR modeling, molecular dynamics and molecular docking studies in rational drug design of novel 5-HT2A antagonists
SP  - 84
EP  - 84
UR  - https://hdl.handle.net/21.15107/rcub_farfar_4947
ER  - 

@conference{
author = "Radan, Milica and Antonijević, Mirjana and Đikić, Teodora and Ružić, Dušan and Nikolić, Katarina",
year = "2019",
abstract = "Serotonin 5-HT2A receptors are widely distributed in the human brain where they play a key role in
many physiological functions. Numerous neurological disorders caused by 5-HT2A malfunction have
made it a very attractive target. Therefore, analysis of 3D-structure of the pharmacophore as well as
binding kinetics of 5-HT2A antagonists would be beneficial for future rational drug design. Three dimensional quantitative structure-activity relationship (3D-QSAR) study was combined with molecular docking and molecular dynamic (MD) simulation in order to find crucial structural features responsible for high binding affinity and selectivity of 5-HT2A antagonists. This study was performed on wide range of structurally diverse antagonists that were divided into three different clusters: clozapine, ziprasidone, and CHEMBL240876 derivates. We have used 50ns MD simulations to obtain inactive, antagonist bound, conformations of each cluster representative. Subsequently, these conformations were used as templates for docking studies in order to find virtually bioactive conformations of examined compounds.
Selected virtually bioactive conformations were used for generation of specific molecular descriptors
(Grid Independent Descriptors- GRIND) and 3D-QSAR model building. The 3D-QSAR approach was used to identify the most important structural determinants responsible for the antagonistic activity and to propose structural modifications for novel antagonists of serotonin 5-HT2A receptors. Furthermore, diverse internal and external validation methods were applied. Obtained statistical parameters indicated the reliability and good predictive potential of the created model. Following these findings we have identified differences and similarities in the binding mode and pharmacophores of structurally diverse 5-HT2A antagonists as well as conformational changes they provoke.",
publisher = "University of Kragujevac, Kragujevac, Serbia, Bioengineering Reserach and
Development Centre BioIRC",
journal = "ICCB 2019 Procedings - 8th International Conference on Computational Bioengineering, 4-6 September 2019, Belgrade, Serbia",
title = "Combined 3D-QSAR modeling, molecular dynamics and molecular docking studies in rational drug design of novel 5-HT2A antagonists",
pages = "84-84",
url = "https://hdl.handle.net/21.15107/rcub_farfar_4947"
}

Radan, M., Antonijević, M., Đikić, T., Ružić, D.,& Nikolić, K.. (2019). Combined 3D-QSAR modeling, molecular dynamics and molecular docking studies in rational drug design of novel 5-HT2A antagonists. in ICCB 2019 Procedings - 8th International Conference on Computational Bioengineering, 4-6 September 2019, Belgrade, Serbia
University of Kragujevac, Kragujevac, Serbia., 84-84.
https://hdl.handle.net/21.15107/rcub_farfar_4947

Radan M, Antonijević M, Đikić T, Ružić D, Nikolić K. Combined 3D-QSAR modeling, molecular dynamics and molecular docking studies in rational drug design of novel 5-HT2A antagonists. in ICCB 2019 Procedings - 8th International Conference on Computational Bioengineering, 4-6 September 2019, Belgrade, Serbia. 2019;:84-84.
https://hdl.handle.net/21.15107/rcub_farfar_4947 .

Radan, Milica, Antonijević, Mirjana, Đikić, Teodora, Ružić, Dušan, Nikolić, Katarina, "Combined 3D-QSAR modeling, molecular dynamics and molecular docking studies in rational drug design of novel 5-HT2A antagonists" in ICCB 2019 Procedings - 8th International Conference on Computational Bioengineering, 4-6 September 2019, Belgrade, Serbia (2019):84-84,
https://hdl.handle.net/21.15107/rcub_farfar_4947 .

TY  - CONF
AU  - Đikić, Teodora
AU  - Antonijević, Mirjana
AU  - Radan, Milica
AU  - Ružić, Dušan
AU  - Nikolić, Katarina
PY  - 2019
UR  - https://farfar.pharmacy.bg.ac.rs/handle/123456789/4895
PB  - Chimica e Farmacia Università degli Studi di Siena, Italy
C3  - 12th European Workshop in Drug Design, May 19 - 24, 2019, Certosa Di Pontignano Siena, Italy, Book of Abstract
T1  - Rational drug design of novel 5-HT2A antagonists
SP  - 63
EP  - 63
UR  - https://hdl.handle.net/21.15107/rcub_farfar_4895
ER  - 

@conference{
author = "Đikić, Teodora and Antonijević, Mirjana and Radan, Milica and Ružić, Dušan and Nikolić, Katarina",
year = "2019",
publisher = "Chimica e Farmacia Università degli Studi di Siena, Italy",
journal = "12th European Workshop in Drug Design, May 19 - 24, 2019, Certosa Di Pontignano Siena, Italy, Book of Abstract",
title = "Rational drug design of novel 5-HT2A antagonists",
pages = "63-63",
url = "https://hdl.handle.net/21.15107/rcub_farfar_4895"
}

Đikić, T., Antonijević, M., Radan, M., Ružić, D.,& Nikolić, K.. (2019). Rational drug design of novel 5-HT2A antagonists. in 12th European Workshop in Drug Design, May 19 - 24, 2019, Certosa Di Pontignano Siena, Italy, Book of Abstract
Chimica e Farmacia Università degli Studi di Siena, Italy., 63-63.
https://hdl.handle.net/21.15107/rcub_farfar_4895

Đikić T, Antonijević M, Radan M, Ružić D, Nikolić K. Rational drug design of novel 5-HT2A antagonists. in 12th European Workshop in Drug Design, May 19 - 24, 2019, Certosa Di Pontignano Siena, Italy, Book of Abstract. 2019;:63-63.
https://hdl.handle.net/21.15107/rcub_farfar_4895 .

Đikić, Teodora, Antonijević, Mirjana, Radan, Milica, Ružić, Dušan, Nikolić, Katarina, "Rational drug design of novel 5-HT2A antagonists" in 12th European Workshop in Drug Design, May 19 - 24, 2019, Certosa Di Pontignano Siena, Italy, Book of Abstract (2019):63-63,
https://hdl.handle.net/21.15107/rcub_farfar_4895 .

TY  - CONF
AU  - Bagán, Andrea
AU  - Abás, Sònia
AU  - Rodríguez-Arévalo, Sergio
AU  - Rodríguez-Arévalo, Gemma
AU  - Vasilopoulou, Fotini
AU  - Griñán-Ferré, Christian
AU  - Pallàs, Mercè
AU  - Pérez-Lozano, Pilar
AU  - Radan, Milica
AU  - Đikić, Teodora
AU  - Nikolić, Katarina
AU  - Escolano, Carmen
PY  - 2019
UR  - https://farfar.pharmacy.bg.ac.rs/handle/123456789/4892
AB  - 2-Imidazoline-containing compounds constitute a valuable class of agents that modulate α2-
adrenergic receptors and often show a high affinity for imidazoline I2-receptors (I2-IR). Moreover, 2-
imidazolines are an important class of heterocyclic scaffolds found in natural product chemistry,
coordination chemistry, and homogeneous catalysis. To meet the demand for 2-imidazolinecontaining
compounds, different synthetic approximations were developed. In this work, we
describe an efficient and user-friendly synthetic process involving the combination of isocyanidebased
multicomponent reaction and microwave heating without the need of anhydrous atmosphere
or additional solvents that generates unprecedented (2-imidazolin-4-yl)phosphonates [1].
We assessed the pharmacological profile and selectivity of the prepared compounds upon I2-IR.
Owing to the outstanding high I2-IR affinity of one of the prepared compounds and high selectivity
devoid to the α2-adrenoceptor of other compounds, markedly better than any described I2-IR ligand
to date, (2-imidazolin-4-yl)phosphonates might be considered as a suitable scaffold for designing
novel I2-IR ligands [2]. In addition, we demonstrated the effectiveness of two of the new I2-IR ligands
in an in vivo female model for cognitive decline (SAMP8), and we analyzed the pathological
biomarkers for neurodegeneration. This study is the first experimental evidence that demonstrates
the possibility of using this receptor as a target for cognitive impairment [3].
Note, theoretical studies were carried out for designing compounds with enhanced activity and
selectivity upon I2-IR based on created 3D-QSAR model.
In this work, green chemistry to access an unprecedented scaffold and promising pharmacological
results in the neurodegeneration field walked together.
PB  - MDPI
C3  - Proceedings
T1  - (2-Imidazolin-4-yl)phosphonates: Green Chemistry and Biology Walk Together
VL  - 22
IS  - 1
DO  - 10.3390/proceedings2019022097
ER  - 

@conference{
author = "Bagán, Andrea and Abás, Sònia and Rodríguez-Arévalo, Sergio and Rodríguez-Arévalo, Gemma and Vasilopoulou, Fotini and Griñán-Ferré, Christian and Pallàs, Mercè and Pérez-Lozano, Pilar and Radan, Milica and Đikić, Teodora and Nikolić, Katarina and Escolano, Carmen",
year = "2019",
abstract = "2-Imidazoline-containing compounds constitute a valuable class of agents that modulate α2-
adrenergic receptors and often show a high affinity for imidazoline I2-receptors (I2-IR). Moreover, 2-
imidazolines are an important class of heterocyclic scaffolds found in natural product chemistry,
coordination chemistry, and homogeneous catalysis. To meet the demand for 2-imidazolinecontaining
compounds, different synthetic approximations were developed. In this work, we
describe an efficient and user-friendly synthetic process involving the combination of isocyanidebased
multicomponent reaction and microwave heating without the need of anhydrous atmosphere
or additional solvents that generates unprecedented (2-imidazolin-4-yl)phosphonates [1].
We assessed the pharmacological profile and selectivity of the prepared compounds upon I2-IR.
Owing to the outstanding high I2-IR affinity of one of the prepared compounds and high selectivity
devoid to the α2-adrenoceptor of other compounds, markedly better than any described I2-IR ligand
to date, (2-imidazolin-4-yl)phosphonates might be considered as a suitable scaffold for designing
novel I2-IR ligands [2]. In addition, we demonstrated the effectiveness of two of the new I2-IR ligands
in an in vivo female model for cognitive decline (SAMP8), and we analyzed the pathological
biomarkers for neurodegeneration. This study is the first experimental evidence that demonstrates
the possibility of using this receptor as a target for cognitive impairment [3].
Note, theoretical studies were carried out for designing compounds with enhanced activity and
selectivity upon I2-IR based on created 3D-QSAR model.
In this work, green chemistry to access an unprecedented scaffold and promising pharmacological
results in the neurodegeneration field walked together.",
publisher = "MDPI",
journal = "Proceedings",
title = "(2-Imidazolin-4-yl)phosphonates: Green Chemistry and Biology Walk Together",
volume = "22",
number = "1",
doi = "10.3390/proceedings2019022097"
}

Bagán, A., Abás, S., Rodríguez-Arévalo, S., Rodríguez-Arévalo, G., Vasilopoulou, F., Griñán-Ferré, C., Pallàs, M., Pérez-Lozano, P., Radan, M., Đikić, T., Nikolić, K.,& Escolano, C.. (2019). (2-Imidazolin-4-yl)phosphonates: Green Chemistry and Biology Walk Together. in Proceedings
MDPI., 22(1).
https://doi.org/10.3390/proceedings2019022097

Bagán A, Abás S, Rodríguez-Arévalo S, Rodríguez-Arévalo G, Vasilopoulou F, Griñán-Ferré C, Pallàs M, Pérez-Lozano P, Radan M, Đikić T, Nikolić K, Escolano C. (2-Imidazolin-4-yl)phosphonates: Green Chemistry and Biology Walk Together. in Proceedings. 2019;22(1).
doi:10.3390/proceedings2019022097 .

Bagán, Andrea, Abás, Sònia, Rodríguez-Arévalo, Sergio, Rodríguez-Arévalo, Gemma, Vasilopoulou, Fotini, Griñán-Ferré, Christian, Pallàs, Mercè, Pérez-Lozano, Pilar, Radan, Milica, Đikić, Teodora, Nikolić, Katarina, Escolano, Carmen, "(2-Imidazolin-4-yl)phosphonates: Green Chemistry and Biology Walk Together" in Proceedings, 22, no. 1 (2019),
https://doi.org/10.3390/proceedings2019022097 . .

TY  - CONF
AU  - Radan, Milica
AU  - Đikić, Teodora
AU  - Ružić, Dušan
AU  - Nikolić, Katarina
PY  - 2019
UR  - https://farfar.pharmacy.bg.ac.rs/handle/123456789/4862
PB  - Serbian Chemical Society
PB  - Serbian Young Chemists Club
C3  - Seventh Conference of the Young Chemists of Serbia, Book of Abstracts, 2nd November 2019, Belgrade
T1  - Rational drug design of novel 5-HT2A antagonists
SP  - 119
EP  - 119
UR  - https://hdl.handle.net/21.15107/rcub_farfar_4862
ER  - 

@conference{
author = "Radan, Milica and Đikić, Teodora and Ružić, Dušan and Nikolić, Katarina",
year = "2019",
publisher = "Serbian Chemical Society, Serbian Young Chemists Club",
journal = "Seventh Conference of the Young Chemists of Serbia, Book of Abstracts, 2nd November 2019, Belgrade",
title = "Rational drug design of novel 5-HT2A antagonists",
pages = "119-119",
url = "https://hdl.handle.net/21.15107/rcub_farfar_4862"
}

Radan, M., Đikić, T., Ružić, D.,& Nikolić, K.. (2019). Rational drug design of novel 5-HT2A antagonists. in Seventh Conference of the Young Chemists of Serbia, Book of Abstracts, 2nd November 2019, Belgrade
Serbian Chemical Society., 119-119.
https://hdl.handle.net/21.15107/rcub_farfar_4862

Radan M, Đikić T, Ružić D, Nikolić K. Rational drug design of novel 5-HT2A antagonists. in Seventh Conference of the Young Chemists of Serbia, Book of Abstracts, 2nd November 2019, Belgrade. 2019;:119-119.
https://hdl.handle.net/21.15107/rcub_farfar_4862 .

Radan, Milica, Đikić, Teodora, Ružić, Dušan, Nikolić, Katarina, "Rational drug design of novel 5-HT2A antagonists" in Seventh Conference of the Young Chemists of Serbia, Book of Abstracts, 2nd November 2019, Belgrade (2019):119-119,
https://hdl.handle.net/21.15107/rcub_farfar_4862 .

TY  - CONF
AU  - Radan, Milica
AU  - Antonijević, Mirjana
AU  - Đikić, Teodora
AU  - Nikolić, Katarina
AU  - Agbaba, Danica
PY  - 2018
UR  - https://farfar.pharmacy.bg.ac.rs/handle/123456789/4878
AB  - Serotoninski 5‐HT2A receptori su uključeni u mnogobrojne fiziološke i
patofiziološke procese. Strukturno različiti ligandi (agonisti, antagonisti i inverzni
agonisti) dovode do različitih konformacionih promena ovih receptora, izazivajući
brojne biološke odgovore.
Da bi se molekul ponašao kao agonista/antagonista potrebno je da poseduje
različite funkcionalne grupe i specifične interakcije sa određenim aminokiselinama u
vezujućem mestu receptora. Razumevanje i objašnjavanje različitosti u strukturi i
vezivanju za receptor, kod agonista i antagonista, može biti od značaja za racionalni
dizajn novih lekova.
Za razumevanje strukturnih razlika u farmakoforama, kao i kinetici vezivanja i
zmeđu agonista i antagonista korišćeni su ligand‐based i structure‐based pristupi. 3DQSAR
(3D‐quantitative structure activity relationship) studije su izvođene na grupama
od 79 agonista i 90 antagonista. Uporedo su odrađene četiri simulacije molekularne
dinamike: serotoninski 5‐HT2A receptor u kompleksu sa agonistima (serotonin,
lorkaserin) i antagonistima (klozapin, ziprazidon).
Dobijeni statistički i validacioni parametri za modele agonista i antagonista
ukazuju na pouzdanost i dobru predviđajuću moć 3D‐QSAR modela. Najznačajnije
varijable formiranih modela daju nam uvid u najvažnije strukturne razlike između njih.
Rezultati MD simulacije otkrivaju najvažnije razlike u konformacionim promenama
uzrokovane vezivanjem agoniste/antagoniste, kao i interakcije liganada sa ključnim
aminokiselinama, odgovornim za vezivanje. Pomoću trajektorije iz MD simulacije
izvučeni su modeli, 3D strukture 5‐HT2A receptora u njegovom aktivnom (agonistvezujućem)
i inaktivnom (antagonist‐vezujućem) stanju.
Na osnovu ovih in silico rezultata moguće je zaključiti da li je jedinjenje agonista
ili antagonista. Formirani modeli će dalje biti korišćeni za ligand‐based i structure‐based
virtualni skrining i racionalni dizajn novih 5‐HT2A liganada.
AB  - The serotonin 5‐HT2A receptors have shown a wide range of clinical implications
since they are involved in various physiological and pathophysiological processes.
Structurally diverse ligands (agonists, antagonists, and inverse agonists) can lead to
different biological responses, by provoking different conformational changes of these
receptors.
To behave like an agonist/antagonist the molecule should have a set of
functional groups and specific interactions with certain amino acids in the binding site.
Understanding and explaining dissimilarities in agonist/antagonist structure and
receptor binding would be beneficial for future rational drug design.
To understand structural differences in pharmacophores as well as the binding
kinetics of agonists and antagonists, we have combined ligand‐based and structurebased
approaches. 3D‐quantitative structure‐activity relationship (3D‐QSAR) studies
were performed on a series of 79 agonists and 90 antagonists. Simultaneously, we run
four molecular dynamics (MD) simulations: 5‐HT2A in complex with agonists (serotonin,
lorcaserin), and antagonists (clozapine and ziprasidone).
Obtained statistical and validation parameters for agonists and antagonists
model indicated the reliability and good predictive potential of the 3D‐QSAR models.
The most influential variables of selected models gave us the insight into major
structural dissimilarities between them. Results of MD simulation revealed major
differences in conformational changes caused by agonist/antagonist binding, as well as
ligand interactions with the key amino acids, responsible for them. Additionally, from
MD simulation trajectory, we have extracted 3D structure models of 5‐HT2A in its active
(agonist‐bound) and inactive (antagonist‐bound) state.
Using these finding we will be able to discriminate whether a compound is
agonist or antagonist, in silico. Furthermore, models that we have generated will be
further used for ligand‐based and structure‐based virtual screening and rational drug
design of novel 5‐HT2A ligands.
PB  - Savez farmaceutskih udruženja Srbije (SFUS)
C3  - Arhiv za farmaciju
T1  - Kompjuterski dizajn agonista i antognista 5‐HT2A receptora
T1  - Combined ligand and structure‐based approach in search of 5‐HT2A receptor agonists and antagonists
VL  - 68
IS  - 3
SP  - 389
EP  - 390
UR  - https://hdl.handle.net/21.15107/rcub_farfar_4878
ER  - 

@conference{
author = "Radan, Milica and Antonijević, Mirjana and Đikić, Teodora and Nikolić, Katarina and Agbaba, Danica",
year = "2018",
abstract = "Serotoninski 5‐HT2A receptori su uključeni u mnogobrojne fiziološke i
patofiziološke procese. Strukturno različiti ligandi (agonisti, antagonisti i inverzni
agonisti) dovode do različitih konformacionih promena ovih receptora, izazivajući
brojne biološke odgovore.
Da bi se molekul ponašao kao agonista/antagonista potrebno je da poseduje
različite funkcionalne grupe i specifične interakcije sa određenim aminokiselinama u
vezujućem mestu receptora. Razumevanje i objašnjavanje različitosti u strukturi i
vezivanju za receptor, kod agonista i antagonista, može biti od značaja za racionalni
dizajn novih lekova.
Za razumevanje strukturnih razlika u farmakoforama, kao i kinetici vezivanja i
zmeđu agonista i antagonista korišćeni su ligand‐based i structure‐based pristupi. 3DQSAR
(3D‐quantitative structure activity relationship) studije su izvođene na grupama
od 79 agonista i 90 antagonista. Uporedo su odrađene četiri simulacije molekularne
dinamike: serotoninski 5‐HT2A receptor u kompleksu sa agonistima (serotonin,
lorkaserin) i antagonistima (klozapin, ziprazidon).
Dobijeni statistički i validacioni parametri za modele agonista i antagonista
ukazuju na pouzdanost i dobru predviđajuću moć 3D‐QSAR modela. Najznačajnije
varijable formiranih modela daju nam uvid u najvažnije strukturne razlike između njih.
Rezultati MD simulacije otkrivaju najvažnije razlike u konformacionim promenama
uzrokovane vezivanjem agoniste/antagoniste, kao i interakcije liganada sa ključnim
aminokiselinama, odgovornim za vezivanje. Pomoću trajektorije iz MD simulacije
izvučeni su modeli, 3D strukture 5‐HT2A receptora u njegovom aktivnom (agonistvezujućem)
i inaktivnom (antagonist‐vezujućem) stanju.
Na osnovu ovih in silico rezultata moguće je zaključiti da li je jedinjenje agonista
ili antagonista. Formirani modeli će dalje biti korišćeni za ligand‐based i structure‐based
virtualni skrining i racionalni dizajn novih 5‐HT2A liganada., The serotonin 5‐HT2A receptors have shown a wide range of clinical implications
since they are involved in various physiological and pathophysiological processes.
Structurally diverse ligands (agonists, antagonists, and inverse agonists) can lead to
different biological responses, by provoking different conformational changes of these
receptors.
To behave like an agonist/antagonist the molecule should have a set of
functional groups and specific interactions with certain amino acids in the binding site.
Understanding and explaining dissimilarities in agonist/antagonist structure and
receptor binding would be beneficial for future rational drug design.
To understand structural differences in pharmacophores as well as the binding
kinetics of agonists and antagonists, we have combined ligand‐based and structurebased
approaches. 3D‐quantitative structure‐activity relationship (3D‐QSAR) studies
were performed on a series of 79 agonists and 90 antagonists. Simultaneously, we run
four molecular dynamics (MD) simulations: 5‐HT2A in complex with agonists (serotonin,
lorcaserin), and antagonists (clozapine and ziprasidone).
Obtained statistical and validation parameters for agonists and antagonists
model indicated the reliability and good predictive potential of the 3D‐QSAR models.
The most influential variables of selected models gave us the insight into major
structural dissimilarities between them. Results of MD simulation revealed major
differences in conformational changes caused by agonist/antagonist binding, as well as
ligand interactions with the key amino acids, responsible for them. Additionally, from
MD simulation trajectory, we have extracted 3D structure models of 5‐HT2A in its active
(agonist‐bound) and inactive (antagonist‐bound) state.
Using these finding we will be able to discriminate whether a compound is
agonist or antagonist, in silico. Furthermore, models that we have generated will be
further used for ligand‐based and structure‐based virtual screening and rational drug
design of novel 5‐HT2A ligands.",
publisher = "Savez farmaceutskih udruženja Srbije (SFUS)",
journal = "Arhiv za farmaciju",
title = "Kompjuterski dizajn agonista i antognista 5‐HT2A receptora, Combined ligand and structure‐based approach in search of 5‐HT2A receptor agonists and antagonists",
volume = "68",
number = "3",
pages = "389-390",
url = "https://hdl.handle.net/21.15107/rcub_farfar_4878"
}

Radan, M., Antonijević, M., Đikić, T., Nikolić, K.,& Agbaba, D.. (2018). Kompjuterski dizajn agonista i antognista 5‐HT2A receptora. in Arhiv za farmaciju
Savez farmaceutskih udruženja Srbije (SFUS)., 68(3), 389-390.
https://hdl.handle.net/21.15107/rcub_farfar_4878

Radan M, Antonijević M, Đikić T, Nikolić K, Agbaba D. Kompjuterski dizajn agonista i antognista 5‐HT2A receptora. in Arhiv za farmaciju. 2018;68(3):389-390.
https://hdl.handle.net/21.15107/rcub_farfar_4878 .

Radan, Milica, Antonijević, Mirjana, Đikić, Teodora, Nikolić, Katarina, Agbaba, Danica, "Kompjuterski dizajn agonista i antognista 5‐HT2A receptora" in Arhiv za farmaciju, 68, no. 3 (2018):389-390,
https://hdl.handle.net/21.15107/rcub_farfar_4878 .

TY  - JOUR
AU  - Radan, Milica
AU  - Nikolić, Katarina
AU  - Vučićević, Jelica
AU  - Oljačić, Slavica
AU  - Agbaba, Danica
PY  - 2017
UR  - https://farfar.pharmacy.bg.ac.rs/handle/123456789/2912
AB  - All tested compounds show agonistic activity onserotonin5-HT2areceptors, which activation causes neuronal excitations, behavioral changes and platelet aggregation. The main aims of this study were to create 3D-QSAR(3D-Quantitative structure-activity relationship)model, analyse 3D-structure of the pharmacophore, validate the 3D-QSARmodel, and propose structural modification for novel 5-HT2aagonists.3D-QSAR modeling was applied to 51 agonists of 5-HT2areceptors. Dominant forms at physiologic pHof the examined compounds were optimized using the PM3 method and used for QSAR modeling. Data set was divided in two groups, training set of38 compounds, and test set of 13 compounds. Training set was used to build 3D-QSAR model, while test set was examined for the model validation. PLS (Partial Least Square Regression)method was used to develop 3D-QSAR model. Statistical parameters of the created and validated 3D-QSAR model,R2= 0.93, Q2=0.72, RMSEE=0.178, RMSEP=0.190 and R2 pred=0.63, indicate good prognostic capacity of the model.The3D-QSAR model was applied to analyse pharmacophore and to predict activity of other agonists of serotonin 5-HT2areceptors. Information obtained from the 3D-QSAR study indicated that presence of hydrogen bond donor and steric hot spot at a distance 14.80-15.20Å (v477:O-TIP), hydrophobic region and hydrogen bond donor at a distance of 2.40-2.86Å (v226:DRY-O), hydrogen bond donor and hydrogen bond acceptor at a distance of 1.60-2.00Å (v389:O-N1) and two hydrophobic regions at a distance 9.20-9.60Å (v23:DRY-DRY) are essential for agonistic activity on 5-HT2aserotonin receptors.
AB  - Ispitivana jedinjenja djeluju kao agonisti serotoninskih 5-HT2areceptora, i dovode do neuralne ekscitacije, promjene ponašanja i agregacije trombocita. Cilj ove studije je bio formiranje 3D-QSAR (3D-Quantitative structure-activity relationship) modela i 3D-strukture farmakofore agonista serotoninskih 5-HT2a receptora, validacija formiranog 3D-QSAR modela i definisanje strukturnih modifikacija za dizajn novih agonista serotoninskih 5-HT2areceptora. Iz literature su preuzete strukture i aktivnosti 51 agoniste 5-HT2areceptora. Definisani su dominantni oblici ispitivanih jedinjenja pri fiziološkom pH i optimizovane njihove konformacije primjenom PM3 (Parameterized Model revision 3) metode. Ispitivana jedinjenja su podijeljena u dvije grupe, trening set sa 38 jedinjenja i test set sa 13 jedinjenja. Trening set je korišćen za formiranje jednačine i građenje 3D-QSAR modela, a test set za validaciju 3DQSAR modela. Pomoću PLS (Partial Least Square Regression) metode kreira se novi 3DQSAR model i računaju statistički parametri modela: R2=0,93, Q2=0,72, RMSEE=0,178, RMSEP=0,190 i R2pred=0,63. Formirani i validirani 3D-QSAR model je dalje upotrijebljen za analizu 3D-strukture farmakofore i za predviđanje aktivnosti novih agonista serotoninskih 5-HT2areceptora. Analizom je utvrđeno da je za ispoljavanje agonističke aktivnosti na nivou 5-HT2a serotoninskih receptora neophodno prisustvo donora vodonične veze i sternog centra na rastojanju 14,80-15,20Å (v477:O-TIP), donora i akceptora vodonične veze na rastojanju 1,60- 2,00Å (v389:O-N1), hidrofobnog centra i donora vodonične veze na rastojanju 2,40-2,86Å (v226:DRY-O) i dva hidrofobna centra na rastojanju 9,20-9,60Å (v23:DRY-DRY).
PB  - Savez farmaceutskih udruženja Srbije, Beograd
T2  - Arhiv za farmaciju
T1  - 3D-QSAR study and development of pharmacophore for serotonin 5-HT2A receptors agonists
T1  - 3D-QSAR studija i razvoj farmakofore agonista serotoninskih 5-HT2A receptora
VL  - 67
IS  - 3
SP  - 165
EP  - 179
DO  - 10.5937/arhfarm1703165R
ER  - 

@article{
author = "Radan, Milica and Nikolić, Katarina and Vučićević, Jelica and Oljačić, Slavica and Agbaba, Danica",
year = "2017",
abstract = "All tested compounds show agonistic activity onserotonin5-HT2areceptors, which activation causes neuronal excitations, behavioral changes and platelet aggregation. The main aims of this study were to create 3D-QSAR(3D-Quantitative structure-activity relationship)model, analyse 3D-structure of the pharmacophore, validate the 3D-QSARmodel, and propose structural modification for novel 5-HT2aagonists.3D-QSAR modeling was applied to 51 agonists of 5-HT2areceptors. Dominant forms at physiologic pHof the examined compounds were optimized using the PM3 method and used for QSAR modeling. Data set was divided in two groups, training set of38 compounds, and test set of 13 compounds. Training set was used to build 3D-QSAR model, while test set was examined for the model validation. PLS (Partial Least Square Regression)method was used to develop 3D-QSAR model. Statistical parameters of the created and validated 3D-QSAR model,R2= 0.93, Q2=0.72, RMSEE=0.178, RMSEP=0.190 and R2 pred=0.63, indicate good prognostic capacity of the model.The3D-QSAR model was applied to analyse pharmacophore and to predict activity of other agonists of serotonin 5-HT2areceptors. Information obtained from the 3D-QSAR study indicated that presence of hydrogen bond donor and steric hot spot at a distance 14.80-15.20Å (v477:O-TIP), hydrophobic region and hydrogen bond donor at a distance of 2.40-2.86Å (v226:DRY-O), hydrogen bond donor and hydrogen bond acceptor at a distance of 1.60-2.00Å (v389:O-N1) and two hydrophobic regions at a distance 9.20-9.60Å (v23:DRY-DRY) are essential for agonistic activity on 5-HT2aserotonin receptors., Ispitivana jedinjenja djeluju kao agonisti serotoninskih 5-HT2areceptora, i dovode do neuralne ekscitacije, promjene ponašanja i agregacije trombocita. Cilj ove studije je bio formiranje 3D-QSAR (3D-Quantitative structure-activity relationship) modela i 3D-strukture farmakofore agonista serotoninskih 5-HT2a receptora, validacija formiranog 3D-QSAR modela i definisanje strukturnih modifikacija za dizajn novih agonista serotoninskih 5-HT2areceptora. Iz literature su preuzete strukture i aktivnosti 51 agoniste 5-HT2areceptora. Definisani su dominantni oblici ispitivanih jedinjenja pri fiziološkom pH i optimizovane njihove konformacije primjenom PM3 (Parameterized Model revision 3) metode. Ispitivana jedinjenja su podijeljena u dvije grupe, trening set sa 38 jedinjenja i test set sa 13 jedinjenja. Trening set je korišćen za formiranje jednačine i građenje 3D-QSAR modela, a test set za validaciju 3DQSAR modela. Pomoću PLS (Partial Least Square Regression) metode kreira se novi 3DQSAR model i računaju statistički parametri modela: R2=0,93, Q2=0,72, RMSEE=0,178, RMSEP=0,190 i R2pred=0,63. Formirani i validirani 3D-QSAR model je dalje upotrijebljen za analizu 3D-strukture farmakofore i za predviđanje aktivnosti novih agonista serotoninskih 5-HT2areceptora. Analizom je utvrđeno da je za ispoljavanje agonističke aktivnosti na nivou 5-HT2a serotoninskih receptora neophodno prisustvo donora vodonične veze i sternog centra na rastojanju 14,80-15,20Å (v477:O-TIP), donora i akceptora vodonične veze na rastojanju 1,60- 2,00Å (v389:O-N1), hidrofobnog centra i donora vodonične veze na rastojanju 2,40-2,86Å (v226:DRY-O) i dva hidrofobna centra na rastojanju 9,20-9,60Å (v23:DRY-DRY).",
publisher = "Savez farmaceutskih udruženja Srbije, Beograd",
journal = "Arhiv za farmaciju",
title = "3D-QSAR study and development of pharmacophore for serotonin 5-HT2A receptors agonists, 3D-QSAR studija i razvoj farmakofore agonista serotoninskih 5-HT2A receptora",
volume = "67",
number = "3",
pages = "165-179",
doi = "10.5937/arhfarm1703165R"
}

Radan, M., Nikolić, K., Vučićević, J., Oljačić, S.,& Agbaba, D.. (2017). 3D-QSAR study and development of pharmacophore for serotonin 5-HT2A receptors agonists. in Arhiv za farmaciju
Savez farmaceutskih udruženja Srbije, Beograd., 67(3), 165-179.
https://doi.org/10.5937/arhfarm1703165R

Radan M, Nikolić K, Vučićević J, Oljačić S, Agbaba D. 3D-QSAR study and development of pharmacophore for serotonin 5-HT2A receptors agonists. in Arhiv za farmaciju. 2017;67(3):165-179.
doi:10.5937/arhfarm1703165R .

Radan, Milica, Nikolić, Katarina, Vučićević, Jelica, Oljačić, Slavica, Agbaba, Danica, "3D-QSAR study and development of pharmacophore for serotonin 5-HT2A receptors agonists" in Arhiv za farmaciju, 67, no. 3 (2017):165-179,
https://doi.org/10.5937/arhfarm1703165R . .