The 3D-QSAR Studies on the Indolinones Derivatives of PTKIs: CoMFA & CoMSIA

초록

The three-dimensional quantitative structure-activity relationship (3D-QSAR) study using the comparative molecular field analysis (CoMFA) was performed on indolinones derivatives as an inhibitor of the protein tyrosine kinase of fibroblast growth factor receptor (FGFR). In the training set, twenty-four indolinone derivatives were aligned based on the indole fragment and the steric and electrostatic fields were included in the analysis. The best predicted model showed the cross-validated coefficient (r2cv) of 0.804 and non-cross validated coefficient (r2) of 0.942. The CoMFA study can be used to predict several new inhibitors of the FGFR.