Abstract
Cyclin dependent kinases have emerged as important drug targets with a multitude of therapeutic potentials for their inhibitors. With the purpose of designing new chemical entities with enhanced inhibitory potencies against cyclin dependent kinase 2 (CDK2) and cyclin dependent kinase 1 (CDK1), the 3D-QSAR CoMFA study carried out on oxindole derivatives as inhibitors of these kinases is presented here. The developed model showed a good correlative and predictive ability having a cross validated correlation co-efficient of 0.518 for CDK1 and 0.613 for CDK2. The conventional and predictive correlation coefficients were found to be respectively 0.943 and 0.508 for CDK1 and 0.957 and 0.585 for CDK2. The models could be usefully employed to design dual CDK1 and CDK2 inhibitors and/or to find novel scaffolds through screening of chemical databases.
Medicinal Chemistry
Title: 3D-QSAR CoMFA Study on Oxindole Derivatives as Cyclin Dependent Kinase 1 (CDK1) and Cyclin Dependent Kinase 2 (CDK2) Inhibitors
Volume: 3 Issue: 1
Author(s): Sanjeev Kumar Singh, Nigus Dessalew and Prasad V. Bharatam
Affiliation:
Keywords: QSAR, CoMFA, CDK1, CDK2, Oxindoles
Abstract: Cyclin dependent kinases have emerged as important drug targets with a multitude of therapeutic potentials for their inhibitors. With the purpose of designing new chemical entities with enhanced inhibitory potencies against cyclin dependent kinase 2 (CDK2) and cyclin dependent kinase 1 (CDK1), the 3D-QSAR CoMFA study carried out on oxindole derivatives as inhibitors of these kinases is presented here. The developed model showed a good correlative and predictive ability having a cross validated correlation co-efficient of 0.518 for CDK1 and 0.613 for CDK2. The conventional and predictive correlation coefficients were found to be respectively 0.943 and 0.508 for CDK1 and 0.957 and 0.585 for CDK2. The models could be usefully employed to design dual CDK1 and CDK2 inhibitors and/or to find novel scaffolds through screening of chemical databases.
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Cite this article as:
Kumar Singh Sanjeev, Dessalew Nigus and Bharatam V. Prasad, 3D-QSAR CoMFA Study on Oxindole Derivatives as Cyclin Dependent Kinase 1 (CDK1) and Cyclin Dependent Kinase 2 (CDK2) Inhibitors, Medicinal Chemistry 2007; 3 (1) . https://dx.doi.org/10.2174/157340607779317517
DOI https://dx.doi.org/10.2174/157340607779317517 |
Print ISSN 1573-4064 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-6638 |
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