Abstract

IN SILICO MOLECULAR MODELING AND PREDICTION OF ACTIVITY OF OPTIMIZED PROTEIN KINASE INHIBITORS FOR THE TREATMENT OF RHEUMATOID ARTHRITIS

Shraddha Srivastava, Neerja Shukla* and A. K. Srivastava*

Abstract

Quantitative structure activity relationship has been performed on a series of thirty compounds of optimized protein kinase inhibitors, using different physicochemical parameters along with appropriate indicator variables. The physicochemical parameters selected for the present series of compounds were used for multiple linear regression analysis (MLRA). Various regression models have been tested and the statitistical data indicate that some of the descriptors provide valuable information to predict activity of these derivatives. The predictive ability of the model was cross-validated by appreciable cross-validated R2 values (R2 cv) were obtained and was also tested by leave one out (LOO) technique.

Keywords: QSAR, optimized protein kinase, Regression Analysis, MLRA.