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.
Keywords: HDAC inhibitor, quinolone-based, derivatives, 3D-QSAR, molecular docking, topomer CoMFA.
Letters in Drug Design & Discovery
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.
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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
DOI https://dx.doi.org/10.2174/1570180812666150924000500 |
Print ISSN 1570-1808 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-628X |
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