ABSTRACT
Helicobacter pylori infection is a prevalent gastrointestinal pathogen associated with various gastric disorders, including gastritis, peptic ulcers, and gastric cancers. The introduction of antibiotic resistance highlights the urgent need for alternative therapeutic agents. Natural products, especially those derived from medicinal plants, offer promising opportunities for drug discovery against Helicobacter pylori. Spondias mombin, commonly known as hog plum, is a tropical plant with documented antimicrobial properties. In this study, molecular docking techniques were enacted to investigate the potential inhibitory activity of compounds derived from Spondias mombin against Helicobacter pylori urease, a key virulence factor implicated in the pathogenesis of H. pylori-associated diseases. A library of phytochemicals isolated from Spondias mombin was compiled, including flavonoids, tannins, phenolic compounds, and other bioactive compounds. The crystal structure of H. pylori urease was retrieved from the protein data bank and prepared for docking studies. Molecular docking simulations were performed using software to predict the binding models and binding affinities of Spondias mombin compounds with H.pylori urease.The results revealed that several compounds from S. mombin exhibited binding interactions with key residues in the active site of H. pylori urease. Notably, Flavonoids such as quercetin and kaempferol displayed strong binding affinities, forming hydrogen bonds, hydrophobic interactions, and pi-pi stacking interactions with critical amino acid residues within the urease active site. Tannins and phenolic acids demonstrated promising inhibitory potential against H. pylori urease, highlighting the diverse bioactive constituents present in S. mombin. These findings suggest that compounds derived from Spondias mombin may serve as potential inhibitors of H. pylori urease, offering a natural and alternative approach for the treatment of H.pylori-associated gastric diseases. Further experimental validation, including in vitro and in vivo studies, is warranted to confirm the inhibitory activity of these phytochemicals and explore their therapeutic potential as anti-H. pylori agents. Overall this study provides valuable insights into the molecular interactions between Spondias mombin compounds and H.pylori urease, laying the groundwork for the future drug discovery efforts associated with Helicobacter pylori infections.
