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.
Letters in Drug Design & Discovery
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.Export Options
About this article
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 |
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