Abstract

Comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) were performed on a series of ketolide derivatives as antibacterial agents. The 3D-QSAR models resulted from 42 molecules gave r2 cv values of 0.699 and 0.630, r2 values of 0.945 and 0.925. The predictive ability of CoMFA and CoMSIA, determined using a test set of 10 compounds, gave predictive correlation coefficients of 0.849 and 0.786, respectively. The results provided insight for predictive and diagnostic aspects of ketolide derivatives for better antibacterial activity.

Keywords: 3D-QSAR, CoMFA, CoMSIA, Ketolide, Antibacterial activity