Physicochemical 2D-Qsar and 3D Molecular Docking Studies on N-Chlorosulfonyl Isocyanate Analogs as Sterol O-Acyl-Transferase-1 “Soat-1” Inhibitors

• 作者: Khalid El Akri Mohamed Zahouily Moulay Abdellah Bahlaoui Na?ma Hanafi Rokaya Mouhibi
• 来源期刊: 药物化学期刊(英文)
• 学科: 化学
• 关键词: STEROL O-Acyl-Transferase-1 N-CSI ANALOGS QSAR MLR ANN 3D MOLECULAR Docking
• 年，卷（期）: 2013,（4）
• 页码范围: 100-120
• 页数: 21页
• 分类号: O6

摘要

A series of N-carbonyl-functionalized ureas, carbamates and thiocarbamates derivatives (or N-Chloro sulfonyl isocyanate “N-CSI”) were involved in linear and nonlinear physicochemical quantitative structure-activity relationship “QSAR” analysis to find out the structural keys to control the inhibition against Sterol O-Acyl-Transferase-1 “SOAT-1”. The results indicate the important effects of geometrical and chemical descriptors on the inhibitory activity of SOAT-1. The molecules were also screened for three-dimensional molecular docking on the crystal structure of ACAT-1 (1WL5 for ACAT-1, PDB). A comparison between 2D-QSAR and 3D molecular docking studies shows that the latter confirm the first results and represent a good prediction of the chemical and physical nature of interactions between our drug molecules and enzyme SOAT-1.