3D-QSAR CoMFA Study on Aminothiazole Derivatives as Cyclin-Dependent Kinase 2 Inhibitors

Abstract

Cyclin Dependent Kinases (CDKs) have come out as attractive targets in drug discovery programs over the years with lots of therapeutic potentials for inhibitors of these enzymes. With the intention of designing new ligands with enhanced inhibitory potencies against CDK2, the 3D‐QSAR CoMFA study carried out on 47 aminothiazole derivatives as inhibitors of this protein kinase is reported here. The developed model shows a good correlative and predictive capability having a cross‐validated correlation coefficient of 0.592. The conventional and predictive correlation coefficients were found respectively to be 0.984 and 0.522. The models could be usefully employed to design selective CDK2 inhibitors and to find novel scaffolds through screening of chemical databases.