CoMFA 3D-QSAR Analysis of Epothilones Based on Docking Conformation and Alignment  

作　　者：袁伟 栾林波 李艳妮 

机构地区：[1]Institute of Polymer Chemistry, Nankai University, Tianjin 300071, China [2]School of Chemical Engineering and Technology, Tianjin University, Tianjin 300072, China

出　　处：《Chinese Journal of Chemistry》2007年第4期453-460,共8页中国化学（英文版）

摘　　要：Epothilones belong to a class of novel microtubule stabilizing and anti-mitotic agents, which have a paclitaxel-like mechanism of action. A three-dimensional quantitative structure-activity relationship （3D-QSAR） model was built for epothilones by the method of comparative molecular field analysis （CoMFA） combined with the flexible docking technology. The docking CoMFA model gave a good cross-validated value of q2=0.784 with an optimized component of 6 and the conventional correlation coefficient of r^2=0.985. The statistical results show that the model has good ability to predict the activity of the studied compounds. At last, the docking CoMFA model was analyzed through contour maps complemented with MOLCAD-generated active site potential surface in the α,β-tubulin receptor, which can provide important information for the structure-based drug design.Epothilones belong to a class of novel microtubule stabilizing and anti-mitotic agents, which have a paclitaxel-like mechanism of action. A three-dimensional quantitative structure-activity relationship （3D-QSAR） model was built for epothilones by the method of comparative molecular field analysis （CoMFA） combined with the flexible docking technology. The docking CoMFA model gave a good cross-validated value of q2=0.784 with an optimized component of 6 and the conventional correlation coefficient of r^2=0.985. The statistical results show that the model has good ability to predict the activity of the studied compounds. At last, the docking CoMFA model was analyzed through contour maps complemented with MOLCAD-generated active site potential surface in the α,β-tubulin receptor, which can provide important information for the structure-based drug design.

关 键 词：EPOTHILONE 3D-QSAR COMFA DOCKING 

分 类 号：R979.14[医药卫生—药品] TQ465.5[医药卫生—药学]