Investigation of Potential Antibacterial Properties of Some Azo Compounds by Molecular Docking Method

In this study, molecular docking studies were applied to three azo dyes, 2-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]-5-nitrobenzoic acid (A), 2-[(3,5-dimethyl-1H-pyrazol-4-yl)diazenyl]-5-nitrobenzoic acid (B) and 2-[(5-amino-3-methyl-1H-pyrazol-4-yl)diazenyl]-5-nitrobenzoic acid (C), which synthesized in our previous studies, to investigate their potential antibacterial properties. Modelling was performed on SwissDock web server using EADock DSS algorithm. Docking simulations of ligands (A, B and C) were performed into the E. coli beta-ketoacyl-acyl carrier protein synthase III (KAS III) active site to determine the probable binding conformations and inhibitory effects. Docking results were also compared with triclosan used as a commercial antibacterial agent and it was found that compound B had the best antibacterial property