Peganum harmala active compounds as potent inhibitors of Pseudomonas syringae virulent effectors. In silico study

Abstract Pseudomonas syringae (P syringae) is a group of bacterial foliar pathogens with a vast geographic distribution and large range of host plant species. In the present study, the effect of active compounds from Peganum harmala medicinal plant were analysed in silico on four P syringae virulent effectors. The docking results reveal that Harmalol, Harmaline and Vulgarone B molecules are the best docked phytochemicals with high binding affinities and strong intermolecular interactions better than those observed for Kanamycin, Spectinomycin and Streptomycin antibiotics with the four targeted virulent proteins. In addition Thymol ligand showed ability to bind firmly the 4RSX active site. The MD simulation data validated the docking results and confirmed the stability of complexes during 100 ns of simulation. In this work we proved through an in silico study that Harmaline, Harmalol, Vulgarone B and Thymol from Peganum harmala could be considerated as potential inhibitors of P syringae main effectors and could be used as anti-bacterial candidates against this phytopathogen. Graphical Abstract