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3d-qsar and molecular docking studies on anilino pyrimidine and anilino quinazolines as kinase inhibitors

Author: 
Srinivas, S. and Aparna, V.
Subject Area: 
Health Sciences
Abstract: 

Three dimensional quantitative structure activity relationship (3D-QSAR) models were developed for anilino pyrimidine and anilino quinazoline derivatives to inhibit the glycogen synthase kinase (GSK-3β) and EGFR tyrosine kinase respectively. The selective glycogen synthase kinase is an important for improved therapeutic profile of gsk3β inhibitors over tyrosine kinase. For this purpose we developed atom based 3D-QSAR for 60 selected compounds. The model showed satisfactory statistical significance; (Regression (r2) with 0.9738 and Regression coefficient of variation (r2cv) with 0.6172). These results were found to be more informative in pinpointing the structural basis for the observed quantitative differences of kinase inhibition. The result of the best QSAR model was further compared with structure based investigation using docking studies with the x-ray crystal structure of gsk3β and tyrosine kinase domines. The results helped to understand the nature of substituent’s at 21 and31 positions on aniline ring. Therefore these results will be useful for providing new guidelines for the design of novel inhibitors.

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