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

[ Vol. 4 , Issue. 4 ]


Nigus Dessalew and Sanjeev Kumar Singh   Pages 313 - 321 ( 9 )


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.


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


Department of Pharmaceutical Chemistry, School of Pharmacy, Addis Ababa University, P.O.Box 1176, Addis Ababa, Ethiopia.

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