To explore the potential mechanism of Resveratrol against Helicobacter pylori based on network pharmacology, molecular docking, and molecular dynamics simulations Abstract

Abstract

The global public health sector recognizes Helicobacter pylori (H. pylori) infection as a significant challenge, and its treatment largely relies on triple or quadruple therapy involving antibiotics. However, the emergence of antibiotic resistance compromises the effectiveness of these treatments. Resveratrol targets from well-known databases such as PubChem, TCMSP, TCMIP, and Swiss Target Prediction were integrated with H. pylori infection-related targets retrieved from GeneCards and OMIM databases to address this issue. By leveraging the STRING database, it is possible to identify the underlying target relationships and, thus, the core targets. The DAVID database was also used for Gene ontology (GO) analysis and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway analysis of potential targets. In addition, AutoDock Vina is used for molecular docking, which facilitates the identification of interactions between core targets and active ingredients. GO analysis revealed involvement in reactive oxygen species metabolism, phosphatase binding, and protein serine/threonine kinase activity. KEGG pathway analysis suggests that Resveratrol may disrupt the invasion and persistence of Helicobacter pylori through vascular endothelial growth factor (VEGF) and tumor necrosis factor (TNF) pathways. Protein-protein interaction analysis identifies five core targets (AKT1, TP53, IL1B, TNF, and PTGS2), further validated through molecular docking and molecular dynamics (MD) simulation. This study explores the potential core targets and mechanisms of action of Resveratrol against Helicobacter pylori infection, offering novel insights for treating this infection.