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

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

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

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

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

TY  - JOUR
AU  - Erić, Slavica
AU  - Ke, Song
AU  - Barata, Teresa
AU  - Solmajer, Tom
AU  - Antić-Stanković, Jelena
AU  - Juranić, Zorica
AU  - Savić, Vladimir
AU  - Zloh, Mire
PY  - 2012
UR  - https://farfar.pharmacy.bg.ac.rs/handle/123456789/1727
AB  - A set of 16 previously synthesized aryl-aminopyridine and aryl-aminoquinoline derivatives have been evaluated for cytotoxic activity against three cancer cell lines (human cervical cancer-HeLa; human chronic myeloid leukemia-K562; human melanoma-Fem-x) and two types of normal peripheral blood mononuclear cells, with and without phytohemaglutinin (PBMC - PHA; PBMC + PHA). Twelve of the studied compounds showed moderate cytotoxicity, with selectivity against K562 but not the remaining two cancer cell lines. Four compounds were not active in cytotoxicity assays, presumably due to high predicted lipophilicity and low solubility. To rationalize the observed cytotoxic effects, structure-based virtual screening was carried out against a pool of potential targets constructed using the inverse docking program Tarfisdock and bibliographical references. The putative targets were identified on the basis of the best correlation between docking scores and in vitro cytotoxicity. It is proposed that the mechanism of action of the studied aminopyridines involves the disruption of signaling pathways and cancer cell cycle through the inhibition of cyclin-dependent kinases and several tyrosine kinases, namely Bcr-Abl kinase and KIT receptor kinase. The obtained results can guide further structural modifications of the studied compounds aimed at developing selective agents targeting proteins involved in cancer cell survival and proliferation.
PB  - Pergamon-Elsevier Science Ltd, Oxford
T2  - Bioorganic & Medicinal Chemistry
T1  - Target fishing and docking studies of the novel derivatives of aryl-aminopyridines with potential anticancer activity
VL  - 20
IS  - 17
SP  - 5220
EP  - 5228
DO  - 10.1016/j.bmc.2012.06.051
ER  - 

@article{
author = "Erić, Slavica and Ke, Song and Barata, Teresa and Solmajer, Tom and Antić-Stanković, Jelena and Juranić, Zorica and Savić, Vladimir and Zloh, Mire",
year = "2012",
abstract = "A set of 16 previously synthesized aryl-aminopyridine and aryl-aminoquinoline derivatives have been evaluated for cytotoxic activity against three cancer cell lines (human cervical cancer-HeLa; human chronic myeloid leukemia-K562; human melanoma-Fem-x) and two types of normal peripheral blood mononuclear cells, with and without phytohemaglutinin (PBMC - PHA; PBMC + PHA). Twelve of the studied compounds showed moderate cytotoxicity, with selectivity against K562 but not the remaining two cancer cell lines. Four compounds were not active in cytotoxicity assays, presumably due to high predicted lipophilicity and low solubility. To rationalize the observed cytotoxic effects, structure-based virtual screening was carried out against a pool of potential targets constructed using the inverse docking program Tarfisdock and bibliographical references. The putative targets were identified on the basis of the best correlation between docking scores and in vitro cytotoxicity. It is proposed that the mechanism of action of the studied aminopyridines involves the disruption of signaling pathways and cancer cell cycle through the inhibition of cyclin-dependent kinases and several tyrosine kinases, namely Bcr-Abl kinase and KIT receptor kinase. The obtained results can guide further structural modifications of the studied compounds aimed at developing selective agents targeting proteins involved in cancer cell survival and proliferation.",
publisher = "Pergamon-Elsevier Science Ltd, Oxford",
journal = "Bioorganic & Medicinal Chemistry",
title = "Target fishing and docking studies of the novel derivatives of aryl-aminopyridines with potential anticancer activity",
volume = "20",
number = "17",
pages = "5220-5228",
doi = "10.1016/j.bmc.2012.06.051"
}

Erić, S., Ke, S., Barata, T., Solmajer, T., Antić-Stanković, J., Juranić, Z., Savić, V.,& Zloh, M.. (2012). Target fishing and docking studies of the novel derivatives of aryl-aminopyridines with potential anticancer activity. in Bioorganic & Medicinal Chemistry
Pergamon-Elsevier Science Ltd, Oxford., 20(17), 5220-5228.
https://doi.org/10.1016/j.bmc.2012.06.051

Erić S, Ke S, Barata T, Solmajer T, Antić-Stanković J, Juranić Z, Savić V, Zloh M. Target fishing and docking studies of the novel derivatives of aryl-aminopyridines with potential anticancer activity. in Bioorganic & Medicinal Chemistry. 2012;20(17):5220-5228.
doi:10.1016/j.bmc.2012.06.051 .

Erić, Slavica, Ke, Song, Barata, Teresa, Solmajer, Tom, Antić-Stanković, Jelena, Juranić, Zorica, Savić, Vladimir, Zloh, Mire, "Target fishing and docking studies of the novel derivatives of aryl-aminopyridines with potential anticancer activity" in Bioorganic & Medicinal Chemistry, 20, no. 17 (2012):5220-5228,
https://doi.org/10.1016/j.bmc.2012.06.051 . .

TY  - CONF
AU  - Erić, Slavica
AU  - Solmajer, Tom
AU  - Oblak, Marko
AU  - Kotnik, Miha
AU  - Agbaba, Danica
PY  - 2006
UR  - https://farfar.pharmacy.bg.ac.rs/handle/123456789/829
PB  - Springer, New York
C3  - Understanding Biology Using Peptides
T1  - Modeling of alpha(1) adrenergic receptors: the application in the design of selective alpha(1B)-adrenergic antagonists
SP  - 433
UR  - https://hdl.handle.net/21.15107/rcub_farfar_829
ER  - 

@conference{
author = "Erić, Slavica and Solmajer, Tom and Oblak, Marko and Kotnik, Miha and Agbaba, Danica",
year = "2006",
publisher = "Springer, New York",
journal = "Understanding Biology Using Peptides",
title = "Modeling of alpha(1) adrenergic receptors: the application in the design of selective alpha(1B)-adrenergic antagonists",
pages = "433",
url = "https://hdl.handle.net/21.15107/rcub_farfar_829"
}

Erić, S., Solmajer, T., Oblak, M., Kotnik, M.,& Agbaba, D.. (2006). Modeling of alpha(1) adrenergic receptors: the application in the design of selective alpha(1B)-adrenergic antagonists. in Understanding Biology Using Peptides
Springer, New York., 433.
https://hdl.handle.net/21.15107/rcub_farfar_829

Erić S, Solmajer T, Oblak M, Kotnik M, Agbaba D. Modeling of alpha(1) adrenergic receptors: the application in the design of selective alpha(1B)-adrenergic antagonists. in Understanding Biology Using Peptides. 2006;:433.
https://hdl.handle.net/21.15107/rcub_farfar_829 .

Erić, Slavica, Solmajer, Tom, Oblak, Marko, Kotnik, Miha, Agbaba, Danica, "Modeling of alpha(1) adrenergic receptors: the application in the design of selective alpha(1B)-adrenergic antagonists" in Understanding Biology Using Peptides (2006):433,
https://hdl.handle.net/21.15107/rcub_farfar_829 .

TY  - CONF
AU  - Erić, Slavica
AU  - Solmajer, Tom
AU  - Oblak, M
AU  - Kotnik, Miha
AU  - Agbaba, Danica
PY  - 2005
UR  - https://farfar.pharmacy.bg.ac.rs/handle/123456789/567
PB  - John Wiley & Sons Inc, Hoboken
C3  - Biopolymers
T1  - Modelling of alpha1-adrenergic receptors: The application in the design of selective alpha1b-adrenergic antagonists
VL  - 80
IS  - 4
SP  - 561
EP  - 561
UR  - https://hdl.handle.net/21.15107/rcub_farfar_567
ER  - 

@conference{
author = "Erić, Slavica and Solmajer, Tom and Oblak, M and Kotnik, Miha and Agbaba, Danica",
year = "2005",
publisher = "John Wiley & Sons Inc, Hoboken",
journal = "Biopolymers",
title = "Modelling of alpha1-adrenergic receptors: The application in the design of selective alpha1b-adrenergic antagonists",
volume = "80",
number = "4",
pages = "561-561",
url = "https://hdl.handle.net/21.15107/rcub_farfar_567"
}

Erić, S., Solmajer, T., Oblak, M., Kotnik, M.,& Agbaba, D.. (2005). Modelling of alpha1-adrenergic receptors: The application in the design of selective alpha1b-adrenergic antagonists. in Biopolymers
John Wiley & Sons Inc, Hoboken., 80(4), 561-561.
https://hdl.handle.net/21.15107/rcub_farfar_567

Erić S, Solmajer T, Oblak M, Kotnik M, Agbaba D. Modelling of alpha1-adrenergic receptors: The application in the design of selective alpha1b-adrenergic antagonists. in Biopolymers. 2005;80(4):561-561.
https://hdl.handle.net/21.15107/rcub_farfar_567 .

Erić, Slavica, Solmajer, Tom, Oblak, M, Kotnik, Miha, Agbaba, Danica, "Modelling of alpha1-adrenergic receptors: The application in the design of selective alpha1b-adrenergic antagonists" in Biopolymers, 80, no. 4 (2005):561-561,
https://hdl.handle.net/21.15107/rcub_farfar_567 .

TY  - JOUR
AU  - Erić, Slavica
AU  - Solmajer, Tom
AU  - Zupan, Janja
AU  - Nović, M
AU  - Oblak, M
AU  - Agbaba, Danica
PY  - 2004
UR  - https://farfar.pharmacy.bg.ac.rs/handle/123456789/560
AB  - A quantitative structure-selectivity relationships of series of structurally diverse α 1 -adrenergic antagonists was performed by using counter-propagation neural network (CP-ANN). The theoretical molecular descriptors have been calculated and selected using CODESSA program. The results obtained for a highly non-congeneric set of molecules have confirmed the potential of use of CP-ANN approach in prediction of relative activity (selectivity) of α 1 -adrenergic antagonists.
PB  - Elsevier Masson SAS
T2  - Farmaco
T1  - Prediction of selectivity of α 1 -adrenergic antagonists by counterpropagation neural network (CP-ANN)
VL  - 59
IS  - 5
SP  - 389
EP  - 395
DO  - 10.1016/j.farmac.2003.12.009
ER  - 

@article{
author = "Erić, Slavica and Solmajer, Tom and Zupan, Janja and Nović, M and Oblak, M and Agbaba, Danica",
year = "2004",
abstract = "A quantitative structure-selectivity relationships of series of structurally diverse α 1 -adrenergic antagonists was performed by using counter-propagation neural network (CP-ANN). The theoretical molecular descriptors have been calculated and selected using CODESSA program. The results obtained for a highly non-congeneric set of molecules have confirmed the potential of use of CP-ANN approach in prediction of relative activity (selectivity) of α 1 -adrenergic antagonists.",
publisher = "Elsevier Masson SAS",
journal = "Farmaco",
title = "Prediction of selectivity of α 1 -adrenergic antagonists by counterpropagation neural network (CP-ANN)",
volume = "59",
number = "5",
pages = "389-395",
doi = "10.1016/j.farmac.2003.12.009"
}

Erić, S., Solmajer, T., Zupan, J., Nović, M., Oblak, M.,& Agbaba, D.. (2004). Prediction of selectivity of α 1 -adrenergic antagonists by counterpropagation neural network (CP-ANN). in Farmaco
Elsevier Masson SAS., 59(5), 389-395.
https://doi.org/10.1016/j.farmac.2003.12.009

Erić S, Solmajer T, Zupan J, Nović M, Oblak M, Agbaba D. Prediction of selectivity of α 1 -adrenergic antagonists by counterpropagation neural network (CP-ANN). in Farmaco. 2004;59(5):389-395.
doi:10.1016/j.farmac.2003.12.009 .

Erić, Slavica, Solmajer, Tom, Zupan, Janja, Nović, M, Oblak, M, Agbaba, Danica, "Prediction of selectivity of α 1 -adrenergic antagonists by counterpropagation neural network (CP-ANN)" in Farmaco, 59, no. 5 (2004):389-395,
https://doi.org/10.1016/j.farmac.2003.12.009 . .

TY  - JOUR
AU  - Erić, Slavica
AU  - Solmajer, Tom
AU  - Zupan, Janja
AU  - Nović, M
AU  - Oblak, M
AU  - Agbaba, Danica
PY  - 2004
UR  - https://farfar.pharmacy.bg.ac.rs/handle/123456789/495
AB  - A quantitative structure-activity relationship study with respect to selectivity for alpha(1) adrenoreceptor subtypes (alpha(1a), alpha(1b) and alpha(1d)) of a wide series of structurally heterogeneous alpha(1) adrenoreceptor antagonists has been performed. A large variety of molecular descriptors have been calculated and then analyzed by a heuristic method. The orthogonalization of the descriptors has been applied to build the QSAR equations. Ad hoc defined shape descriptors calculated by the Connolly algorithm with respect to reference supermolecules have also been considered in the rationalization of the mechanism of the activity of the ligands acting as antagonists on all three subtypes of alpha(1) adrenoreceptors.
PB  - Springer-Verlag, New York
T2  - Journal of Molecular Modeling
T1  - Quantitative structure-activity relationships of alpha(1) adrenergic antagonists
VL  - 10
IS  - 2
SP  - 139
EP  - 150
DO  - 10.1007/s00894-003-0177-2
ER  - 

@article{
author = "Erić, Slavica and Solmajer, Tom and Zupan, Janja and Nović, M and Oblak, M and Agbaba, Danica",
year = "2004",
abstract = "A quantitative structure-activity relationship study with respect to selectivity for alpha(1) adrenoreceptor subtypes (alpha(1a), alpha(1b) and alpha(1d)) of a wide series of structurally heterogeneous alpha(1) adrenoreceptor antagonists has been performed. A large variety of molecular descriptors have been calculated and then analyzed by a heuristic method. The orthogonalization of the descriptors has been applied to build the QSAR equations. Ad hoc defined shape descriptors calculated by the Connolly algorithm with respect to reference supermolecules have also been considered in the rationalization of the mechanism of the activity of the ligands acting as antagonists on all three subtypes of alpha(1) adrenoreceptors.",
publisher = "Springer-Verlag, New York",
journal = "Journal of Molecular Modeling",
title = "Quantitative structure-activity relationships of alpha(1) adrenergic antagonists",
volume = "10",
number = "2",
pages = "139-150",
doi = "10.1007/s00894-003-0177-2"
}

Erić, S., Solmajer, T., Zupan, J., Nović, M., Oblak, M.,& Agbaba, D.. (2004). Quantitative structure-activity relationships of alpha(1) adrenergic antagonists. in Journal of Molecular Modeling
Springer-Verlag, New York., 10(2), 139-150.
https://doi.org/10.1007/s00894-003-0177-2

Erić S, Solmajer T, Zupan J, Nović M, Oblak M, Agbaba D. Quantitative structure-activity relationships of alpha(1) adrenergic antagonists. in Journal of Molecular Modeling. 2004;10(2):139-150.
doi:10.1007/s00894-003-0177-2 .

Erić, Slavica, Solmajer, Tom, Zupan, Janja, Nović, M, Oblak, M, Agbaba, Danica, "Quantitative structure-activity relationships of alpha(1) adrenergic antagonists" in Journal of Molecular Modeling, 10, no. 2 (2004):139-150,
https://doi.org/10.1007/s00894-003-0177-2 . .

TY  - CONF
AU  - Erić, Slavica
AU  - Solmajer, Tom
AU  - Zupan, Janja
AU  - Novič, M.
AU  - Oblak, M.
AU  - Agbaba, Danica
PY  - 2002
UR  - https://farfar.pharmacy.bg.ac.rs/handle/123456789/341
PB  - Savez farmaceutskih udruženja Srbije, Beograd
C3  - Arhiv za farmaciju
T1  - Ligand design of selective alfa1-adrenergic antagonists
T1  - Dizajniranje liganada selektivnih alfa1-adrenergičkih antagonista
VL  - 52
IS  - 4
SP  - 428
EP  - 429
UR  - https://hdl.handle.net/21.15107/rcub_farfar_341
ER  - 

@conference{
author = "Erić, Slavica and Solmajer, Tom and Zupan, Janja and Novič, M. and Oblak, M. and Agbaba, Danica",
year = "2002",
publisher = "Savez farmaceutskih udruženja Srbije, Beograd",
journal = "Arhiv za farmaciju",
title = "Ligand design of selective alfa1-adrenergic antagonists, Dizajniranje liganada selektivnih alfa1-adrenergičkih antagonista",
volume = "52",
number = "4",
pages = "428-429",
url = "https://hdl.handle.net/21.15107/rcub_farfar_341"
}

Erić, S., Solmajer, T., Zupan, J., Novič, M., Oblak, M.,& Agbaba, D.. (2002). Ligand design of selective alfa1-adrenergic antagonists. in Arhiv za farmaciju
Savez farmaceutskih udruženja Srbije, Beograd., 52(4), 428-429.
https://hdl.handle.net/21.15107/rcub_farfar_341

Erić S, Solmajer T, Zupan J, Novič M, Oblak M, Agbaba D. Ligand design of selective alfa1-adrenergic antagonists. in Arhiv za farmaciju. 2002;52(4):428-429.
https://hdl.handle.net/21.15107/rcub_farfar_341 .

Erić, Slavica, Solmajer, Tom, Zupan, Janja, Novič, M., Oblak, M., Agbaba, Danica, "Ligand design of selective alfa1-adrenergic antagonists" in Arhiv za farmaciju, 52, no. 4 (2002):428-429,
https://hdl.handle.net/21.15107/rcub_farfar_341 .