Molecular mechanism of Huoxue Tongjiang decoction in the treatment of reflux esophagitis based on network pharmacology and molecular docking
LIU Lei,GUO Zheng,TANG Yan-ping
Department of Gastroenterology 2, Nankai Hospital, Tianjin300170, China
Abstract:
Objective The clinical effect of Huoxue Tongjiang decoction (HTD)in the treatment of reflux esophagitis(RE) is satisfactory. To explore the molecular mechanism of HTD in the treatment of reflux esophagitis based on network pharmacology and molecular docking technology. Methods The chemical constituents and targets of 7 Chinese medicines in HTD were obtained by searching TCMSP database. GeneCards database was used to screen the main targets of reflux esophagitis. Venny2.1 software was used to screen the targets of the active components of HTD and reflux esophagitis. The two intersection targets were submitted to STRING platform to analyze the protein interaction network of the two. Gene ontology (GO) analysis and Kyoto Encyclopedia of Genes and Genomes (KEGG) analysis were performed by DAVID platform. Cytoscape3.8.2 and String database were used to construct the "drug active component-target" network, protein interaction (PPI)network and "active component-action target-pathway" network, and Cytoscape3.8.2 software was used to analyze the network topologically. By using molecular docking technology, Autodock Vina realized the docking between core component IL -6 and key target molecules. Results A total of 119 active components and 268 corresponding targets of HTD were screened out in this study. There were 89 potential targets of reflux esophagitis. Cytoscape topological analysis revealed 17 core targets including STAT3, TP53, JUN, AKT1,IL6 and TNF, and 20 core active components including quercetin, luteolin, kaempferol, baicalin and naringin. A total of 711 GO items were obtained by bioinformatics enrichment analysis, including 571 biological processes(BP), 53 cellular component (CC) and 87 molecular functions (MF). KEGG pathway enrichment analysis revealed 106 Pathways, mainly involving Pathways in cancer, HIF-1 signaling Pathway, TNF signaling Pathway, etc. By molecular docking technique, baicalin, naringin and cyrrhizin showed strong affinity with IL-6 target. Conclusion The mechanism of action of HTD with multiple components, multiple targets and multiple pathways was systematically revealed, which provided a reference for the clinical application of HTD in the treatment of reflux esophagitis.
