Next Article in Journal
Group 11 Metal Compounds with Tripodal Bis(imidazole) Thioether Ligands. Applications as Catalysts in the Oxidation of Alkenes and as Antimicrobial Agents
Previous Article in Journal
Fast Method for Synthesis of Alkyl and Aryl-N-Methylnitrones
Article Menu

Article Versions

Export Article

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

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 / Revised: 26 July 2011 / Accepted: 28 July 2011 / Published: 8 August 2011
Download PDF [923 KB, uploaded 18 June 2014]


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).

Scifeed alert for new publications

Never miss any articles matching your research from any publisher
  • Get alerts for new papers matching your research
  • Find out the new papers from selected authors
  • Updated daily for 49'000+ journals and 6000+ publishers
  • Define your Scifeed now

SciFeed Share & Cite This Article

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.

Show more citation formats Show less citations formats

Related Articles

Article Metrics

Article Access Statistics



[Return to top]

Molecules EISSN 1420-3049 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert
Back to Top