QSAR APPROACH TO THE STUDY OF THE EGFR TYROSINE KINASE INHIBITORS: THIAZOLYL-PYRAZOLINE DERIVATIVES

Abstract

A 2D-QSAR model was developed to identify key properties of thiazolyl-pyrazoline derivatives analogs involved in the inhibition of the EGFR protein tyrosine kinase. Variable selection was performed by multiple linear regression method using Build QSAR Vlife Science MDS software to develop QSAR model. The best QSAR model consists of four descriptors SddsN (nitro) count, T_2_Cl_1, SsBrE-index and T_O_F_1 descriptors, and has correlation coefficient of 0.8069 and a cross-validated squared correlation coefficient of 0.7332. All the compounds produce positive scores, which suggest that the compounds may have good kinase inhibitory profile. The developed models may be useful to predict EGFR inhibition activity for the newly synthesized thiazolyl-pyrazoline analogues.