MODELING INTERACTIONS OF α1A ADRENERGIC RECEPTOR AND DIFFERENT ARYLPIPERAZINE LIGANDS

被引：0
|
作者：
Sencanski, Milan V. [1 ]
Sukalovic, Vladimir B. [2 ]
Dosen-Micovic, Ljiljana I.
Soskic, Vukic [3 ]
Andric, Deana B.
Roglic, Goran M.
Kostic-Rajacic, Sladjana V. [2 ]
机构：
[1] Univ Belgrade, Fac Chem, Innovat Ctr, Belgrade 11000, Serbia
[2] Univ Belgrade, Ctr Chem, ICTM, Belgrade 11000, Serbia
[3] Proteosys AG, D-55129 Maintz, Germany
来源：
DIGEST JOURNAL OF NANOMATERIALS AND BIOSTRUCTURES | 2012年 / 7卷 / 04期
关键词：
alpha(1A) adrenergic receptor; molecular modeling; arylpiperazine; molecular docking; explicit membrane simulations; PHARMACOLOGICAL EVALUATION; MOLECULAR-DYNAMICS; TOTAL ENERGIES; BINDING-SITE; DOCKING; ANTAGONISTS; SUBTYPES; CHEMISTRY; ATOMS; D-2;
D O I：
暂无
中图分类号：
TB3 [工程材料学];
学科分类号：
0805 ; 080502 ;
摘要：
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.
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页码：1767 / 1777
页数：11
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