QSAR modeling of benzoxazole derivatives as antimicrobial agents

摘要

A quantitative structure activity relationship study on a series of 5 (or 6)-nitro/amino-2- (substituted phenyl/benzyl)-benzoxazole analogues were made using combination of various thermodynamic, electronic and spatial descriptors. Several statistical expressions were developed using stepwise multiple liner regression analysis. The best model was validated by leave-one-out method of cross-validation. The study revealed that the thermodynamic property, i.e., Standard Gibbs free energy contributed positively, Electronic property like Electronic energy contributed positively and HOMO energy and Repulsion energy contributed negatively. The study suggested that substitution of group at R1 position on benzoxazole ring with electron withdrawing group favourable for the antibacterial activity. The quantitative structure activity relationship study provides important structural insights in designing of potent antibacterial agents.