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Letters in Drug Design & Discovery

Editor-in-Chief

ISSN (Print): 1570-1808
ISSN (Online): 1875-628X

Research Article

3D-QSAR Studies of HDAC6 Inhibitors Using Docking-Based Alignment

Author(s): Chunqi Hu, Liang Hong, Jun Li and Wenting Du*

Volume 14, Issue 7, 2017

Page: [798 - 810] Pages: 13

DOI: 10.2174/1570180813666161028165151

Price: $65

Abstract

Background: A 3D-QSAR study of histone deacetylase 6 (HDAC6) inhibitors including comparative molecular field analysis (CoMFA) and comparative molecular similarity index analysis (CoMSIA) was carried out.

Method: Sixty-six compounds with their in vitro inhibitory activities (IC50 values) were first docked into a homology model of HDAC6 using the LibDock program and then used to generate the training and testing sets of compounds for both the CoMFA and CoMSIA studies.

Results and Conclusion: The best CoMFA model produced a q2 of 0.637 and an r2 of 0.987, and the best CoMSIA model produced a q2 of 0.767 and an r2 of 0.987, indicating a high statistical significance as a predictive model. The models and related information may provide important insight into inhibitor–HDAC6 interactions and help in the design of novel potent HDAC inhibitors.

Keywords: HDAC6 inhibitors, 3D-QSAR, docking-based alignment, CoMFA, CoMSIA, compounds.

Graphical Abstract


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