Modeling interactions of alpha(1a) 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 alpha(1A) adrenergic receptor, responsible for their binding and presumably receptor activation. The previously made model of alpha(1A) 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:
alpha(1A) adrenergic receptor / molecular modeling / arylpiperazine / molecular docking / explicit membrane simulationsИзвор:
Digest Journal of Nanomaterials and Biostructures, 2012, 7, 4, 1767-1777Издавач:
- Inst Materials Physics, Bucharest
Финансирање / пројекти:
- Проучавање односа структуре и активности новосинтетисаних биолошки активних супстанци (RS-MESTD-Basic Research (BR or ON)-172032)
- Рационални дизајн и синтеза биолошки активних и координационих једињења и функционалних материјала, релевантних у (био)нанотехнологији (RS-MESTD-Basic Research (BR or ON)-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/123456789/1057 AB - Molecular modelling studies were undertaken in order to identify key interactions of selected ligands with alpha(1A) adrenergic receptor, responsible for their binding and presumably receptor activation. The previously made model of alpha(1A) 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 alpha(1a) adrenergic receptor and different arylpiperazine ligands VL - 7 IS - 4 SP - 1767 EP - 1777 UR - https://hdl.handle.net/21.15107/rcub_cherry_1567 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 alpha(1A) adrenergic receptor, responsible for their binding and presumably receptor activation. The previously made model of alpha(1A) 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 alpha(1a) adrenergic receptor and different arylpiperazine ligands", volume = "7", number = "4", pages = "1767-1777", url = "https://hdl.handle.net/21.15107/rcub_cherry_1567" }
Senćanski, M. V., Šukalović, V., Došen-Mićović, L., Šoškić, V., Andrić, D., Roglić, G.,& Kostić Rajačić, S.. (2012). Modeling interactions of alpha(1a) adrenergic receptor and different arylpiperazine ligands. in Digest Journal of Nanomaterials and Biostructures Inst Materials Physics, Bucharest., 7(4), 1767-1777. https://hdl.handle.net/21.15107/rcub_cherry_1567
Senćanski MV, Šukalović V, Došen-Mićović L, Šoškić V, Andrić D, Roglić G, Kostić Rajačić S. Modeling interactions of alpha(1a) adrenergic receptor and different arylpiperazine ligands. in Digest Journal of Nanomaterials and Biostructures. 2012;7(4):1767-1777. https://hdl.handle.net/21.15107/rcub_cherry_1567 .
Senćanski, Milan V., Šukalović, Vladimir, Došen-Mićović, Ljiljana, Šoškić, Vukić, Andrić, Deana, Roglić, Goran, Kostić Rajačić, Slađana, "Modeling interactions of alpha(1a) adrenergic receptor and different arylpiperazine ligands" in Digest Journal of Nanomaterials and Biostructures, 7, no. 4 (2012):1767-1777, https://hdl.handle.net/21.15107/rcub_cherry_1567 .