Bioinformatic investigation of the therapeutic properties of the active ingredients of the Helicteres isora on inhibiting Shigella flexneri Ipad protein
Bioinformatic investigation of the therapeutic properties of the active ingredients of the Helicteres isora on inhibiting Shigella flexneri Ipad protein
Introduction: Studies of traditional medicine have shown that Helicteres isora plant has anti-intoxication properties of the digestive system and effectively shows positive effects against bacteria that cause food poisoning. So far, no specific study has been done regarding the effect path of this plant, that's why we decided to investigate the effect of the effective substances of this plant on Shigella flexneri bacteria with bioinformatics studies.
Methods: For this reason, first the active substances of Helicteres isora were identified (rosmarinic acid, caffeic acid, vanillin, coumaric acid) and then the interaction of these active substances with the secretory and harmful protein of Shigella bacterium i.e. IPAD was investigated through ligand-protein bioinformatics studies. The software used was AutoDock Vina. Bioinformatics studies were carried out after the precise design of proteins and ligands, by performing molecular docking, and finally, the results of docking, the energy of bonds, and the two- and three-dimensional structure of molecules were examined.
Results: And the results of this research showed that compared to other active ingredients of Helicteres isora, rosmaric acid has the ability to interact more with iPad protein. The results of molecular docking showed that the binding energy of Rosmaic acid with IPAD protein is in the lowest possible state. This issue was clearly evident in two- and three-dimensional structures.
Conclusion: In other words, it can be concluded that one of the main reasons for the treatment of Helicteres isora is probably due to the special properties of the rosmaric acid present in it.