Network pharmacology and molecular docking study of Ermiaosan (二妙散) in the treatment of ulcerative colitis with dampness-heat syndrome

Abstract

Objective To study Ermiaosan in the treatment of UC by using network pharmacology and molecular docking, and to provide references for experiments and clinical application for treating UC with dampness-heat syndrome. Methods The main active chemical components of Ermiaosan were screened out through TCMSP, the targets of components were obtained from TCMSP, the SwissTargetPrediction, TTD and the DrugBank database, and these targets genes were retrieved by UniProt database, the disease genes were obtained from TTD and Genecard database. String tool was used to constructed the PPI network, to built these components and their corresponding targets, Cytoscape software was applied to merge the networks and screen out the core network. And Bioinformatic analysis was performed using the OECloud tools to explore the enrichment analyses of GO and KEGG. Molecular docking was applied to check the affinity between the components and selected targets. Results Forty-six main active components were predicted from Ermiaosan, and 408 intersection genes were screened from drug-disease genes. The enrichment included PI3K–Akt, TNF and HIF-1 signaling pathway, and the networks analysis showed that Ermiaosan acted on seven key targets AKT1, TNF, IL6,TP53, VEGFA, IL1B and CTNNB1 to play roles in treating UC. Molecular docking showed that top 3 chemical components could bind stably with these targets. Conclusion Ermiaosan can relieve dampness-heat syndrome of UC, the possible potential mechanism might be related to the targets AKT1, TNF, IL6,TP53, VEGFA, IL1B and CTNNB1 linked with TNF, PI3K-Akt, and HIF-1 signaling pathway, it will provide meaningful references for further study in experiments and clinical investigations.