3D-QSAR CoMFA and CoMSIA Study on Benzodipyrazoles as Cyclin Dependent Kinase 2 Inhibitors

Title: 3D-QSAR CoMFA and CoMSIA Study on Benzodipyrazoles as Cyclin Dependent Kinase 2 Inhibitors

Volume: 4 Issue: 4

Author(s): Nigus Dessalew and Sanjeev Kumar Singh

Affiliation:

Keywords: 3D-QSAR, CoMFA, CoMSIA, CDK2, benzodipyrazoles

Abstract: 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 (r2 cv) 0.699 for CoMFA and 0.794 for CoMSIA models. A very good conventional and predicted correlation co-efficients were also obtained: CoMFA (r2 ncv, r2 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.

Cite this article as:

Dessalew Nigus and Singh Kumar Sanjeev, 3D-QSAR CoMFA and CoMSIA Study on Benzodipyrazoles as Cyclin Dependent Kinase 2 Inhibitors, Medicinal Chemistry 2008; 4 (4) . https://dx.doi.org/10.2174/157340608784872244