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

Khalid El Akri; Rokaya Mouhibi; Mohamed Zahouily; Na?ma Hanafi; Moulay Abdellah Bahlaoui

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

机译：N-氯磺酰基异氰酸酯类似物作为甾醇O-酰基转移酶-1“ Soat-1”抑制剂的理化2D-Qsar和3D分子对接研究

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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.

机译：一系列N-羰基官能化的脲，氨基甲酸酯和硫代氨基甲酸酯衍生物（或N-氯磺酰基异氰酸酯“ N-CSI”）参与线性和非线性理化定量构效关系“ QSAR”分析，以找出控制对甾醇O-酰基转移酶-1“ SOAT-1”的抑制。结果表明几何和化学描述符对SOAT-1抑制活性的重要影响。还针对ACAT-1的晶体结构（ACAT-1，PDB为1WL5）的三维分子对接筛选了分子。 2D-QSAR和3D分子对接研究之间的比较表明，后者证实了第一个结果，并很好地预测了我们的药物分子与SOAT-1酶之间相互作用的化学和物理性质。

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《Open Journal of Medicinal Chemistry》 |2013年第4期|共21页
作者
Khalid El Akri; Rokaya Mouhibi; Mohamed Zahouily; Na?ma Hanafi; Moulay Abdellah Bahlaoui;
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中图分类药学;
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Physicochemical 2D-Qsar and 3D Molecular Docking Studies on N-Chlorosulfonyl Isocyanate Analogs as Sterol O-Acyl-Transferase-1 “Soat-1” Inhibitors

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