Analysis of mechanism of action of pomegranate peel in the treatment of ulcerative colitis based on network pharmacology and molecular docking
Objective:To investigate the active ingredients,key targets and potential pharmacological mechanisms of pomegranate peel in the treatment of ulcerative colitis(UC)based on network pharmacological methods and molecular docking techniques.Methods:Active ingredients and target information were screened from TCMSP database,Swiss ADME database and SwissTargetPrediction database,and human targets were screened from UniProt database and gene names were standardized.Then,disease targets were screened from GeneCards database and DisGeNET database,and Venny2.1 software was used to generate Venn diagram by intersection of pomegranate peel and UC target genes.Cytoscape 3.9.1 software was used to construct the drug-active ingredient-target-disease network and screen the major active ingredi-ents.The STRING database was used to construct the main component-target interaction network and screen the key targets.Then Cytoscape 3.9.1 software was imported to construct the PPI network diagram.Subsequently,gene ontology(GO)func-tional enrichment analysis and Kyoto Encyclopedia of Genes and Genomes(KEGG)pathway enrichment analysis were per-formed using Metascape database(P<0.01).Finally,molecular docking was performed to predict the binding of the active ingredients to the core targets.Results:A total of 7 active ingredients of pomegranate peel and 124 anti-ulcerative colitis(PP-UC)related targets were screened.Quercetin,luteolin and kaempferol might be the main potential active ingredients,and tyrosine protein kinase(SRC)might be a potential therapeutic target.GO function analysis showed that target genes were mainly enriched in receptor complex,protein kinase complex,membrane raft,centrosome,etc.KEGG analysis showed that the pathways of pomegranate peel in the treatment of UC might be PI3K-Akt signaling pathway,arachidonic acid metabolism pathway,AMPK pathway,etc.Molecular docking results showed that luteolin,kaempferol and quercetin bound well to SRC,respectively.Conclusion:Pomegranate peel may play a role in anti-UC by regulating inflammatory factors,improving intestinal epithelial barrier and other mechanisms.PI3K-Akt signaling pathway,arachidonic acid me-tabolism pathway and AMPK pathway may be important regulatory pathways.
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