Antibacterial study of 3-(2-amino-6-phenylpyrimidin-4-yl)-N-cyclopropyl-1-methyl-1H-indole-2-carboxamide derivatives: CoMFA, CoMSIA analyses, molecular docking and ADMET properties prediction

In this study, we have employed combined studies of Three-dimensional quantitative structure-activity relationship (3D-QSAR), molecular docking which are validated by in silico ADME prediction; those methods have been performed on indole-pyrimidine hybrids against S. aureus. 3D-QSAR study was applied using Comparative Molecular Field Analysis (CoMFA) with Q2 of 0.560, R2 of 0.925, and Comparative Molecular Similarity Indices Analysis (CoMSIA) with Q2 of 0.577, R2 of 0.876. The predictive ability of these models was determined using a test set of molecules that gave acceptable predictive correlation (R2test) values 0.729 and 0.737 of CoMFA and CoMSIA respectively. Developed models and Docking methods provide guidance to design molecules with enhanced activity.