Quantitative Structure Activity Relationship for The Computational Prediction of Aurora-B Inhibitors
Journal Title: Journal of Pharmaceutical Sciences and Research - Year 2010, Vol 2, Issue 4
Abstract
3-Dimensional Quantitative Structure-Activity Relationship (3D-QSAR) study was performed to explore the binding mechanism of some Quinazoline derivatives to Aurora B Kinase. Molecular Field Analysis (MFA) and Receptor surface Analysis (RSA) methods have been carried out to derive best QSAR models. Model developed by MFA and RSA methods has an R2 (conventional) value of 0.954 and 0.949 respectively. The predictive R2 obtained were 0.9077 and 0.908 for MFA and RSA respectively .These results are suggestive of a statically robust and predictive model. Developed 3D-QSAR models provided crucial information about the field descriptors that could be used for the design of potential inhibitors of Aurora Kinase B.
Authors and Affiliations
L. Jayashankar , B. Syama Sundar
Keywords
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