Abstract:

This study aimed to analyze the active ingredients of Xiangsha Liujunzi Decoction and its molecular mechanism in treating Helicobacter pylori-associated gastritis using network pharmacology and molecular docking. The drug active compounds, drug target genes, and disease-related targets of H. pylori-associated gastritis in Xiangsha Liujunzi Decoction were screened using Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform, GeneCards database, and OMIM database, and the drug targets and disease-related targets were analyzed using Venn analysis. Cytoscape software and STRING database were used to construct drug-compound potential target interaction network and protein-protein interaction network, respectively. Gene Ontology function and Kyoto Encyclopedia of Genes and Genomes pathway enrichment analysis were performed for intersection targets using the DAVID database. The key components and targets were docked using AutoDock PyMOL and other software. The apoptosis rate was determined with Jimsa staining and CCK-8 assay, and the expressions of the related target proteins were detected with western blot. Finally, 122 active compounds, such as quercetin, luteolin, and kaempferol, in Xiangsha Liujunzi Decoction were screened out. These genes may be involved in the treatment of H. pylori-associated gastritis by acting on 101 potential targets, such as STAT3, TP53, and AKT1, as well as 109 pathways, such as toll-like receptor, TNF, and T-cell receptor signaling pathways. Molecular docking showed that quercetin, β-sitosterol, and luteolin had good affinity for the target proteins STAT3, TP53, and AKT1. Compared with the model group, after treatment with Xiangsha Liujunzi Decoction, the nuclear hyperchromism of GES-1 cells was enhanced, the apoptosis rate was significantly decreased, and the expression of p-STAT3 was also significantly decreased. Based on these findings, it can be concluded that Xiangsha Liujunzi Decoction exerts antibacterial and anti-inflammatory effects in the treatment of H. pylori-associated gastritis in multiple ways via multiple components and targets.

Key words: Xiangsha Liujunzi Decoction, Helicobacter pylori-associated gastritis, network pharmacology, molecular docking, mechanism of action