Investigations of Portulaca oleracea Compounds withHelicobacter pylori Virulence Factors CagA and VacA Using MolecularDocking in Gastric Cancer

Background and Aim : Cytotoxin A-related gene (CagA) and cytotoxin A (VacA) proteins arevacuolating virulence factors of Helicobacter pylori that are associated with gastric cancer.Purslane compounds showed significant antibacterial and antitumor effects. In silico study, theidentified compounds of purslane were subjected to molecular docking studies to find the effect ofCagA and VacA proteins in gastric cancer using molecular docking.Methods : Used as receptors, the selection of target proteins of CagA and VacA proteins weretaken from the Uniprot database. The ۳D structure of CagA protein was obtained from the PDBdatabase chosen ۴G۰H. Also, The ۳D structure of VacA was determined ۲QV۳. For ligandselection, portulaca oleracea compounds the ۳D structure received from the PubChem databaseand downloads the SDF file. CagA and VacA proteins were edited using Chimera ۱.۱۵ software,then water molecules and ions were removed from the protein. Then, using PyRx software,molecular docking was performed and the results were defined in terms of binding energies(kcal/mol).Results : Flavonoids as secondary metabolites and other compounds of portulaca oleracea in PyRxsoftware, molecular docking was initiated in which the grid box was used to select the appropriatebinding site. For the CagA protein, the results after molecular docking were the best bindingaffinity for A chain of CagA showed the highest binding affinity (-۸.۶ kcal/mol) for theisoschaftoside molecule. For A chain of VacA protein, the luteolin, and apigenin molecules werethe highest binding affinity (-۷.۵ kcal/mol). other Compounds such as the Flavonoids for CagAand VacA least binding affinity interaction were (-۶.۵ and -۶.۸ kcal/mol respectively).Conclusion : The compounds of these molecules showed negative binding affinity and hybridaffinity with Helicobacter pylori virulence factors (CagA and VacA). Therefore, these compoundscan be used as prospects for the development of new drugs against Helicobacter pylori and can bepotential for their development into drugs to control the pathogenicity of Helicobacter pylori forthe treatment of gastric cancer.

کلیدواژه ها:

Helicobacter pylori ، CagA and VacA ، Molecular docking ، portulaca oleracea ، GastricCancer