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Cyclin dependent kinase (CDK) plays a major role in regulating the cell dynamic. Kinases are present in all known eukaryotes and their regulatory function pathway was evolutionary conserved, suggesting this pathway plays a dominant role in cell growth control and its disruption may result in cell death. Three-dimensional quantitative structure-activity relationships (3D-QSAR), molecular docking and molecular dynamics (MD) simulation strategies were applied to investigate the molecular interaction between active ligands and cyclin dependent kinase 2 (CDK2). A QSAR model was computed using artificial neural network (ANN) regression, with a good predictive ability in internal and external validation. Results were compared with the prototype inhibitor of CDK, Staurosporine. A mixed analysis embodying the QSAR model, molecular docking and molecular dynamics, enabled the pharmacophore high definition. Data provided by MD were highly consistent with the findings of 3D-QSAR model.
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