IN-SILICO DOCKING ANALYSIS OF SELECTED FLAVONOIDS AND PROTECTIVE ANTIGEN

Abstract

Abstract Anthrax toxin released by virulent strains of the bacterium, Bacillus anthracis, plays key factor in anthrax disease. The main purpose of this study was to investigate the interaction between four flavonoid ligands including Rhamnetin, Apigenin, Tectochrysin, Pinocembrin and protective antigens. Bioinformatics checking was done by means of Molegro virtual docker and Chimera 1.7. Also, in order for more accuracy, servers like Swiss Dock and BSP-SLIM, and all outputs obtained from this software were compared with each other. The results demonstrated that Apigenin interacted with the Glu117 which is crucial part of binding to its ligand with -12.3453 kca/mol. Also, the highest Fullfitness among these four ligands attributed to Rhamnetin with -994.80 kcal/mol and the ΔG =-7.06 kcal/mol. Results demonstrated that every four ligands possessed interaction with protective antigen and so have inhibitory effect on its interaction with cell membranes but the inhibitory activity of Apigenin and Rhamnetin in interaction is stronger than others flavonoids. Results shown above bring up laboratory studies based on these flavonoids in order to produce an efficacious drug against anthrax.