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Updated: Apr 25, 2026

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
Published on: May 9, 2025
3D-QSAR Study of Combretastatin A-4 Analogs Based on Molecular Docking
Yinghua Jin1, Ping Qi1, Zhiwei Wang2
1Department of Pharmacy, General Hospital of Beijing Military Command. Nanmencang No.5, Dongcheng District, Beijing 100700, China.
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.
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