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    3D-QSAR studies of checkpoint kinase 1 inhibitors based on molecular docking and CoMFA

    160287_160287.pdf (497.5Kb)
    Access Status
    Open access
    Authors
    Wang, R.
    Zhou, L.
    Zuo, Zhili
    Ma, X.
    Yang, M.
    Date
    2010
    Type
    Journal Article
    
    Metadata
    Show full item record
    Citation
    Wang, Rong and Zhou, Lu and Zuo, Zhili and Ma, Xiang and Yang, Min. 2010. 3D-QSAR studies of checkpoint kinase 1 inhibitors based on molecular docking and CoMFA. Molecular Simulation. 36 (2): pp. 87-110.
    Source Title
    Molecular Simulation
    DOI
    10.1080/08927020903115260
    ISSN
    08927022
    School
    School of Biomedical Sciences
    URI
    http://hdl.handle.net/20.500.11937/25978
    Collection
    • Curtin Research Publications
    Abstract

    Three-dimensional quantitative structure–activity relationship (3D-QSAR) studies were performed on a series of substituted 1,4-dihydroindeno[1,2-c]pyrazoles inhibitors, using molecular docking and comparative molecular field analysis (CoMFA). The docking results from GOLD 3.0.1 provide a reliable conformational alignment scheme for the 3D-QSAR model. Based on the docking conformations and alignments, highly predictive CoMFA model was built with cross-validated q 2 value of 0.534 and non-cross-validated partial least-squares analysis with the optimum components of six showed a conventional r 2 value of 0.911. The predictive ability of this model was validated by the testing set with a conventional r 2 value of 0.812. Based on the docking and CoMFA, we have identified some key features of the 1,4-dihydroindeno[1,2-c]pyrazoles derivatives that are responsible for checkpoint kinase 1 inhibitory activity. The analyses may be used to design more potent 1,4-dihydroindeno[1,2-c]pyrazoles derivatives and predict their activity prior to synthesis.

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