Molecules 2011, 16(8), 6684-6700; doi:10.3390/molecules16086684
Article

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

Yinghua Jin 1 , Ping Qi 1,2 , Zhiwei Wang 2 , Qirong Shen 2 , Jian Wang 2 , Weige Zhang 2,* email and Hongrui Song 2,* email
1 Department of Pharmacy, General Hospital of Beijing Military Command. Nanmencang No.5, Dongcheng District, Beijing 100700, China 2 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
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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.

AMA 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(8):6684-6700.

Chicago/Turabian Style

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.

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