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.
Keywords: 3D-QSAR, CoMFA, CoMSIA, CDK2, benzodipyrazoles
Medicinal Chemistry
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.
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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
DOI https://dx.doi.org/10.2174/157340608784872244 |
Print ISSN 1573-4064 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-6638 |
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