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

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

1, 1,2, 2, 2, 2, 2,*  and 2,*
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 CA-4; antitumoral and antivascular activities; dock; CoMFA
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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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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