A theoretical study on some inhibitors of Pseudomonas aeruginosa

Anthranilic acid is a compound that its antibacterial inhibitory is reported. NQR parameters of a nucleus are very sensitive to charge density around it and calculation of these parameters can be used as a useful tool to understanding charge distribution around nuclei. In this study, by calculating and comparing of these sensitive parameters, the effect of various substituents on antranilic acid derivatives was studied and the relation of charge density on atoms with their pharmaceutical effects was determined. For this purpose, all considered structures were optimized at B3LYP/6-31++G level using Gaussian09 software, and in continue, the electric field gradient and NQCC calculations was performed at this level. The results show that O1 and N1 atoms act as active sites of these derivatives and have the most effective role in their pharmaceuitical effects

Keywords:

Anthranilic acid , Gaussian09 , NQR , Antibacterial , Charge density