Molecular Docking and 3D-QSAR Studies on Quinolone-based HDAC Inhibitors

作者：Bi, Yi^*; Liu, Zeyun; Liu, Xianxuan; Zhang, Xiaochen; Lu, Jing^*

来源：Letters in Drug Design and Discovery, 2016, 13(7): 577-586.

DOI：10.2174/1570180812666150924000500

• HDAC inhibitor
• quinolone-based
• derivatives
• 3D-QSAR
• molecular docking
• topomer CoMFA

Background: In the recent years, the researches about HDAC inhibitors have become more and more extensive. @@@ Objective: This study explored molecular docking mode and three-dimensional quantitative structure-activity relationship (3D-QSAR) of 18 novel HDAC inhibitors involving in quinolone structure. @@@ Results: The molecular docking results showed that PHE198 might be a potential active residue against 18 HDAC inhibitors. 3D-QSAR model using Topomer CoMFA possessed high predictive ability (q(2), 0.637; r(2), 0.966). @@@ Conclusion: Based on the results derived from molecular docking and 3D-QSAR studies, we designed several new compounds with potential inhibitory activity. We wish this study can provide some instructions for the design and structural transformation of novel potent quinolone-based HDAC inhibitors.

• 出版日期2016
• 单位烟台大学