Modeling interactions of α1a adrenergic receptor and different arylpiperazine ligands
Само за регистроване кориснике
2012
Аутори
Senćanski, Milan V.Šukalović, Vladimir
Došen-Mićović, Ljiljana
Šoškić, Vukić
Andrić, Deana
Roglić, Goran
Kostić Rajačić, Slađana
Чланак у часопису (Објављена верзија)
Метаподаци
Приказ свих података о документуАпстракт
Molecular modelling studies were undertaken in order to identify key interactions of selected ligands with α1A adrenergic receptor, responsible for their binding and presumably receptor activation. The previously made model of α1A adrenergic receptor was optimized by molecular dynamics and different arylpiperazine ligands were docked. The results show a high correlation to the experimentally determined binding affinities. Ligand orientations and its interactions with specific amino acid residues in the binding site explain trends in its structure-activity relationship. The key interactions for those trends are mainly aromatic, which are suggested by the calculation of their ESP surfaces.
Кључне речи:
a1a adrenergic receptor / Arylpiperazine / Explicit membrane simulations / Molecular docking / Molecular modelingИзвор:
Digest Journal of Nanomaterials and Biostructures, 2012, 7, 4, 1761-1777Издавач:
- Inst Materials Physics, Bucharest
Финансирање / пројекти:
- Моделирање и нумеричке симулације сложених вишечестичних система (RS-171017)
- Проучавање односа структуре и активности новосинтетисаних биолошки активних супстанци (RS-172032)
- Рационални дизајн и синтеза биолошки активних и координационих једињења и функционалних материјала, релевантних у (био)нанотехнологији (RS-172035)
Институција/група
IHTMTY - JOUR AU - Senćanski, Milan V. AU - Šukalović, Vladimir AU - Došen-Mićović, Ljiljana AU - Šoškić, Vukić AU - Andrić, Deana AU - Roglić, Goran AU - Kostić Rajačić, Slađana PY - 2012 UR - https://cer.ihtm.bg.ac.rs/handle/123456789/1146 AB - Molecular modelling studies were undertaken in order to identify key interactions of selected ligands with α1A adrenergic receptor, responsible for their binding and presumably receptor activation. The previously made model of α1A adrenergic receptor was optimized by molecular dynamics and different arylpiperazine ligands were docked. The results show a high correlation to the experimentally determined binding affinities. Ligand orientations and its interactions with specific amino acid residues in the binding site explain trends in its structure-activity relationship. The key interactions for those trends are mainly aromatic, which are suggested by the calculation of their ESP surfaces. PB - Inst Materials Physics, Bucharest T2 - Digest Journal of Nanomaterials and Biostructures T1 - Modeling interactions of α1a adrenergic receptor and different arylpiperazine ligands VL - 7 IS - 4 SP - 1761 EP - 1777 UR - https://hdl.handle.net/21.15107/rcub_cherry_112 ER -
@article{ author = "Senćanski, Milan V. and Šukalović, Vladimir and Došen-Mićović, Ljiljana and Šoškić, Vukić and Andrić, Deana and Roglić, Goran and Kostić Rajačić, Slađana", year = "2012", abstract = "Molecular modelling studies were undertaken in order to identify key interactions of selected ligands with α1A adrenergic receptor, responsible for their binding and presumably receptor activation. The previously made model of α1A adrenergic receptor was optimized by molecular dynamics and different arylpiperazine ligands were docked. The results show a high correlation to the experimentally determined binding affinities. Ligand orientations and its interactions with specific amino acid residues in the binding site explain trends in its structure-activity relationship. The key interactions for those trends are mainly aromatic, which are suggested by the calculation of their ESP surfaces.", publisher = "Inst Materials Physics, Bucharest", journal = "Digest Journal of Nanomaterials and Biostructures", title = "Modeling interactions of α1a adrenergic receptor and different arylpiperazine ligands", volume = "7", number = "4", pages = "1761-1777", url = "https://hdl.handle.net/21.15107/rcub_cherry_112" }
Senćanski, M. V., Šukalović, V., Došen-Mićović, L., Šoškić, V., Andrić, D., Roglić, G.,& Kostić Rajačić, S.. (2012). Modeling interactions of α1a adrenergic receptor and different arylpiperazine ligands. in Digest Journal of Nanomaterials and Biostructures Inst Materials Physics, Bucharest., 7(4), 1761-1777. https://hdl.handle.net/21.15107/rcub_cherry_112
Senćanski MV, Šukalović V, Došen-Mićović L, Šoškić V, Andrić D, Roglić G, Kostić Rajačić S. Modeling interactions of α1a adrenergic receptor and different arylpiperazine ligands. in Digest Journal of Nanomaterials and Biostructures. 2012;7(4):1761-1777. https://hdl.handle.net/21.15107/rcub_cherry_112 .
Senćanski, Milan V., Šukalović, Vladimir, Došen-Mićović, Ljiljana, Šoškić, Vukić, Andrić, Deana, Roglić, Goran, Kostić Rajačić, Slađana, "Modeling interactions of α1a adrenergic receptor and different arylpiperazine ligands" in Digest Journal of Nanomaterials and Biostructures, 7, no. 4 (2012):1761-1777, https://hdl.handle.net/21.15107/rcub_cherry_112 .