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

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

Volume: 13 Issue: 7

Author(s): Yi Bi, Zeyun Liu, Xianxuan Liu, Xiaochen Zhang and Jing Lu

Affiliation:

Keywords: HDAC inhibitor, quinolone-based, derivatives, 3D-QSAR, molecular docking, topomer CoMFA.

Abstract: 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 structureactivity 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 (q², 0.637; r², 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.

Cite this article as:

Bi Yi, Liu Zeyun, Liu Xianxuan, Zhang Xiaochen and Lu Jing, Molecular Docking and 3D-QSAR Studies on Quinolone-based HDAC Inhibitors, Letters in Drug Design & Discovery 2016; 13 (7) . https://dx.doi.org/10.2174/1570180812666150924000500