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  • Title: Development of in silico models for pyrazoles and pyrimidine derivatives as cyclin-dependent kinase 2 inhibitors.
    Author: Wang F, Ma Z, Li Y, Zhu S, Xiao Z, Zhang H, Wang Y.
    Journal: J Mol Graph Model; 2011 Sep; 30():67-81. PubMed ID: 21763166.
    Abstract:
    CDK₂ (cyclin-dependent kinase 2) is an attractive target for therapeutic intervention in cancer. In this work, quantitative structure-activity relationship (QSAR), molecular docking, and molecular dynamics (MD) studies were performed on three sets of 155 CDK₂ inhibitors. The obtained models exhibit good predictive capability in both internal and external validations (q²=0.73, r²(pred)=0.94 for 6, 6-dimethyl pyrrolo [3,4-c]pyrazoles analogs, q²=0.62, r²(pred)=0.63 for imidazole pyrimidine amides analogs and q²=0.56, r²(pred)=0.58 for 4-(pyrazol-4-yl)-pyrimidines analogs). Furthermore, a comparison between 3D-contour map, docking and MD simulation explore in detail the binding modes and the key structural features impacting the interaction of each series of inhibitors with the CDK₂ enzyme, which should be useful to aid the designing of new inhibitors with CDK₂ improved biological response.
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