Pharmacophore Modeling, Virtual Screening and Molecular Docking Studies for the Discovery of Novel CDK2 Inhibitors

摘要

CDK2 is considered as a potential target for cancer therapy. In order to find novel CDK2 inhibitors which have different scaffolds, a training set of 17 compounds and a test set of 39 compounds were collected from the published literatures. Pharmacophore models were built and validated by different methods. The hypotheses chosen were then used for chemical databases virtual screening, the selected compounds were further analyzed and refined using drug-like filters and ADMET analysis. Finally, forty five hits with different scaffolds were picked out for docking studies to find tophits. These hits were predicted to have high inhibitory activity and good ADMET properties; they may act as novel leads for CDK2 inhibitors designing.