QSAR and Molecular Design of Some Quinoline Derivatives as Antimicrobial

The relationship between the structures and the antibacterial activities of 15 quinoline derivatives was studied by density functional theory (DFT) at the B3LYP/6-31G (d, p) basis set and stepwise multiple linear regression analysis(SMLR) method. The main independent factors which affected the activities of the compounds were determined by stepwise regression analysis, and then a QSAR model was established. The stability and predictive ability of the model were examined by "leave-one-out" (LOO) cross-validation method. The results suggest that the nucleophilic frontier electron density of C5 atom (f(C5)(N)) and the bond order of C9-N1 (BC9-N1) are the predominant factors affecting antibacterial activity against S. aureus. The fitting correlation coefficient (R-2) and the cross-validation coefficient (q(2)) values are 0.814 and 0.734, respectively, showing this model with a good predictability. Based on this-QSAR (Quantitative-structure-activity relationship) study, four new compounds with high antibacterial activities were theoretically designed.