3D-QSAR Study of Combretastatin A-4 Analogs Based on Molecular Docking

作者：Jin, Yinghua; Qi, Ping; Wang, Zhiwei; Shen, Qirong; Wang, Jian; Zhang, Weige^*; Song, Hongrui

来源：Molecules, 2011, 16(8): 6684-6700.

DOI：10.3390/molecules16086684

• CA-4
• antitumoral and antivascular activities
• dock
• CoMFA

Combretastatin A-4 (CA-4), its analogues and their excellent antitumoral and antivascular activities, have attracted considerable interest of medicinal chemists. In this article, a docking simulation was used to identify molecules having the same binding mode as the lead compound, and 3D-QSAR models had been built by using CoMFA based on docking. As a result, these studies indicated that the QSAR models were statistically significant with high predictabilities (CoMFA model, q(2) = 0.786, r(2) = 0.988). Our models may offer help to better comprehend the structure-activity relationships for this class of compounds and also facilitate the design of novel inhibitors with good chemical diversity.

• 出版日期2011-8
• 单位中国人民解放军陆军总医院; 沈阳药科大学