Molecular Docking and 3D-QSAR Research of Biphenyl Carboxylic Acid MMP-3 Inhibitors

被引：6

作者：

舒茂 ^{[1
]}

张云茹 ^{[1
]}

田菲菲 ^{[2
]}

杨力 ^{[2
]}

林治华 ^{[1
]}

机构：

[1] School of Pharmacy and Bioengineering,Chongqing University of Technology

[2] Key Laboratory of Biorheological Science and Technology,Ministry of Education,Bioengineering College,Chongqing University

来源：

结构化学 | 2012年 / 31卷 / 03期

基金：

中国国家自然科学基金;

关键词：

QSAR; 3D-HoVAIF; molecular docking; MMP3; inhibitors;

D O I：

10.14102/j.cnki.0254-5861.2012.03.023

中图分类号：

TQ460.1 [基础理论];

学科分类号：

1007 ;

摘要：

The molecular docking by LigandFit docking of Discovery Studios 2.5 was employed to the three-dimensional quantitative structure-activity relationship（3D-QSAR） studies of biphenyl carboxylic acid MMP3 inhibitors.A significant correlation coefficient was obtained between dock scores and biological activities.Based on the optimal docking conformations,3D-HoVAIF was employed to the QSAR studies of 51 biphenyl carboxylic acid MMP-3 inhibitors.R2 and Q;V2（leave-one-out,LOO） of the optimal 3D-HoVAIF-PLS model were 0.873 and 0.841 respectively.The conclusions obtained from the PLS analysis were in agreement with the docking results.

引用

页码：443 / 451

页数：9