3D-QSAR CoMFA and CoMSIA study on benzodipyrazoles as cyclin dependent kinase 2 inhibitors.

摘要

Cyclin dependent kinase 2 (CDK2) has appeared as an important drug target over the years with a multitude of therapeutic potentials. With the intention of designing compounds with enhanced inhibitory potencies against CDK2, the 3D-QSAR CoMFA and CoMSIA study on benzodipyrazoles series is presented here. The developed models showed a strong correlative and predictive capability having a cross validated correlation co-efficient of (r(2)(cv)) 0.699 for CoMFA and 0.794 for CoMSIA models. A very good conventional and predicted correlation co-efficients were also obtained: CoMFA (r(2)(ncv), r(2)(pred): 0.883, 0.754), CoMSIA (0.937, 0.815). The models were found to be statistically robust and are expected to be of an aid to design and/or prioritize drug likes for synthesis.