Journal
MOLECULES
Volume 16, Issue 8, Pages 6684-6700Publisher
MDPI AG
DOI: 10.3390/molecules16086684
Keywords
CA-4; antitumoral and antivascular activities; dock; CoMFA
Funding
- National Natural Science Foundation of China [30973614]
- National Science and Technology Major Project [2009ZX09301-012]
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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, 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.
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