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

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

1, 1,2, 2, 2, 2, 2,*  and 2,*
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 / Revised: 26 July 2011 / Accepted: 28 July 2011 / Published: 8 August 2011
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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 CA-4; antitumoral and antivascular activities; dock; CoMFA
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

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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.

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