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3D-QSAR Study of Combretastatin A-4 Analogs Based on Molecular Docking
Department of Pharmacy, General Hospital of Beijing Military Command. Nanmencang No.5, Dongcheng District, Beijing 100700, China
School of Pharmaceutical Engineering, Shenyang Pharmaceutical University. No.103, Wenhua Road, Shenhe District, Shenyang 110016, Liaoning, China
* Authors to whom correspondence should be addressed.
Received: 14 June 2011; in revised form: 26 July 2011 / Accepted: 28 July 2011 / Published: 8 August 2011
Abstract: 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, q2 = 0.786, r2 = 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.
Keywords: CA-4; antitumoral and antivascular activities; dock; CoMFA
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MDPI and ACS Style
Jin, Y.; Qi, P.; Wang, Z.; Shen, Q.; Wang, J.; Zhang, W.; Song, H. 3D-QSAR Study of Combretastatin A-4 Analogs Based on Molecular Docking. Molecules 2011, 16, 6684-6700.
Jin Y, Qi P, Wang Z, Shen Q, Wang J, Zhang W, Song H. 3D-QSAR Study of Combretastatin A-4 Analogs Based on Molecular Docking. Molecules. 2011; 16(8):6684-6700.
Jin, Yinghua; Qi, Ping; Wang, Zhiwei; Shen, Qirong; Wang, Jian; Zhang, Weige; Song, Hongrui. 2011. "3D-QSAR Study of Combretastatin A-4 Analogs Based on Molecular Docking." Molecules 16, no. 8: 6684-6700.