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.