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

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

Journal Name: Letters in Drug Design & Discovery

Volume 13 , Issue 7 , 2016

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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.

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Article Details

VOLUME: 13
ISSUE: 7
Year: 2016
Page: [577 - 586]
Pages: 10
DOI: 10.2174/1570180812666150924000500
Price: $65

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