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

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

Volume: 14 Issue: 7

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

Affiliation:

• Department of Pharmacy, Hangzhou Medical College, 481 Binwen Road, Hangzhou 310053,China

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

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.

Cite this article as:

Hu Chunqi, Hong Liang, Li Jun and Du Wenting*, 3D-QSAR Studies of HDAC6 Inhibitors Using Docking-Based Alignment, Letters in Drug Design & Discovery 2017; 14 (7) . https://dx.doi.org/10.2174/1570180813666161028165151

DOI https://dx.doi.org/10.2174/1570180813666161028165151	Print ISSN 1570-1808
Publisher Name Bentham Science Publisher	Online ISSN 1875-628X