Network pharmacology research and molecular docking verification on the mechanism of Wuling Capsule in treating chronic hepatitis B
Objective To explore the mechanism of Wuling Capsule in the treatment of chronic hepatitis B based on network pharmacology and molecular docking.Methods The active ingredients and targets of Wuling Capsule were searched by TCMSP database;the relevant targets of chronic hepatitis B were obtained from GeneCards and OMIM database.Screening out the common targets of drug and disease,"drug-active ingredient-target"and protein-protein interaction network was constructed through Cytoscape 3.7.2 and STRING database respectively,then the key active ingredients and core targets were screened out.GO and KEGG analysis were carried out with the help of DAVID database,molecular docking verification was performed by using AutoDockTools software.Results A total of 102 active ingredients of Wuling Capsule were collected,133 common targets between drug and disease were obtained.Among them,the key active ingredients of Wuling Capsule in the treatment of chronic hepatitis B were quercetin,luteolin,kaempferol,tanshinone ⅡA,isorhamnetin,etc.The core targets were CASP3,AKT1,TP53,IL-6,EGF,etc.GO enrichment analysis involved 433 biological processes,40 cellular components and 80 molecular functions.KEGG analysis involved 145 signaling pathways,including IL-17 signaling pathway,AGE-RAGE signaling pathway in diabetic complications,TNF signaling pathway,etc.The molecular docking results showed that the key active ingredients exhibit good binding activity with core targets.Conclusion Wuling Capsule may exert therapeutic effect on chronic hepatitis B through multiple components,multiple targets and multiple pathways,providing a basis for subsequent research and clinical application.
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