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

Chunqi Hu, Liang Hong, Jun Li,Wenting Du

LETTERS IN DRUG DESIGN & DISCOVERY(2017)

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摘要
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 q(2) of 0.637 and an r(2) 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.
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关键词
HDAC6 inhibitors,3D-QSAR,docking-based alignment,CoMFA,CoMSIA,compounds
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