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

[ Vol. 13 , Issue. 7 ]

Author(s):

Yi Bi, Zeyun Liu, Xianxuan Liu, Xiaochen Zhang and Jing Lu   Pages 577 - 586 ( 10 )

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.

Affiliation:

Yantai University, Yantai, China.

Graphical Abstract:



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