Study on 3D Quantitative Structure-Activity Relationships of Taxoid

作     者：Zhu, QQ Guo, ZR Huang, N Wang, MM Chu, FM 

作者机构：CHINESE ACAD MED SCIINST MAT MEDDEPT SYNTH MED CHEMBEIJING 100050PEOPLES R CHINA 

出 版 物：《Chinese Chemical Letters》 (中国化学快报（英文版）)

年 卷 期：1997年第8卷第10期

页      面：893-896页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 070303[理学-有机化学] 0703[理学-化学] 

主　　题：BIOLOGICAL-ACTIVITY ANTITUMOR AGENTS ANALOGS 9(R)-DIHYDROTAXOL CONFORMATION 

摘      要：A series of 94 taxol analogues exhibiting antitumor activity were investigated using comparative molecular field analysis (CoMFA) method. The most optimal CoMFA from 80 compounds selected randomly yielded a two-components model, with significant cross-validation r(cv)(2) of 0.640 and conventional r(2) of 0.868. The robustness of the CoMFA model was further validated by prediction of 14 test set compounds. The CoMFA model explained present SAR and particularly the importance of the hydroxyl group at C-2 position and the stereochemistry at C-2 and C-3 positions.