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

• 来源期刊: 中国化学(英文版)
• 年，卷（期）: 2007,（4）
• 页码范围: 453-460
• 页数: 8页
• 语种: 英文

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 r2=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.