QSAR studies on chalcone derivatives as antibacterial agents against Bacillus pumilis

Abstract

QSAR analysis on a set of synthesized chalcone derivatives tested for growth inhibitory activity against Bacillus pumilis was performed by using multiple regression procedure. The activity contributions of these compounds were determined from regression equation and the validation procedures to analyze the predictive ability of QSAR model were described. The generated model from a 25 molecule training set and 7 molecule validation set using 47 independent variables revealed that an increase in ADME Weight, Kappa2 index and a decrease in HOMO energy as favorable descriptors for Bacillus pumilis inhibition.