Modeling interactions of α1a adrenergic receptor and different arylpiperazine ligands
Nema prikaza
Autori
Sencanski, M.V.Šukalović, Vladimir
Došen-Mićović, Ljiljana
Šoškić, Vukić
Andrić, Deana
Roglić, Goran
Kostić-Rajačić, Slađana
Članak u časopisu (Objavljena verzija)
Metapodaci
Prikaz svih podataka o dokumentuApstrakt
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.
Ključne reči:
α1a adrenergic receptor / Arylpiperazine / Explicit membrane simulations / Molecular docking / Molecular modelingIzvor:
Digest Journal of Nanomaterials and Biostructures, 2012, 7, 4, 1761-1777Kolekcije
Institucija/grupa
Hemijski fakultet / Faculty of ChemistryTY - JOUR AU - Sencanski, M.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://cherry.chem.bg.ac.rs/handle/123456789/112 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. 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 = "Sencanski, M.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.", 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" }
Sencanski, 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, 7(4), 1761-1777. https://hdl.handle.net/21.15107/rcub_cherry_112
Sencanski M, 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 .
Sencanski, M.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 .