Study on anti-liver cancer quality markers(Q-Marker)of Sedum emarginatum based on UPLC-Q-TOF-MS/MS and network pharmacology combined with molecular docking
Study on anti-liver cancer quality markers(Q-Marker)of Sedum emarginatum based on UPLC-Q-TOF-MS/MS and network pharmacology combined with molecular docking
Objective UPLC-Q-TOF-MS/MS was used to analyze the chemical composition of ethyl acetate in Sedum emarginatum,and the predictive analysis of quality markers(Q-Marker)of anti-liver cancer in S.emarginatum was carried out combined with network pharmacology.Methods The chemical constituents of ethyl acetate fraction of S.emarginatum were rapidly identified by UPLC-Q-TOF-MS/MS.According to the screening principle,the active components were determined by Swiss ADME platform.The Swiss Target Prediction platform was used to predict the component targets of S.emarginatum.The GeneCards platform was used to obtain the related disease targets.The Venny platform was used to obtain the intersection targets of components and diseases,and the'active component-target'network was constructed.The protein-protein interaction(PPI)network was constructed by String database and Cytoscape software,and the core targets were screened.Gene Ontology(GO)function enrichment analysis and Kyoto encyclopedia of genes and genomes(KEGG)signal pathway enrichment analysis of potential core targets were performed using the David database.Molecular docking technology was used for verification.Results A total of 58 components were identified from the ethyl acetate extract,including 23 flavonoids,16 organic acids,four phenols,four coumarins,two terpenoids,and two phthalides etc.A total of 39 active components and 140 drug-disease targets were screened out by network pharmacology.Eighteen core targets such as AKT1,EGFR,STAT3,CASP3 and ESR1 were screened from PPI network.Enrichment analysis showed that S.emarginatumm played an anti-liver cancer role mainly through cancer pathway,PI3K-Akt signaling pathway,microRNA signaling pathway in cancer and MAPK signaling pathway,etc.Molecular docking results showed that there was a good affinity between the predicted Q-Marker and the core targets.Conclusion This study preliminarily clarified that S.emarginatum played an anti-liver cancer role through multi-component,multi-target and multi-pathway.It was predicted that kaempferide,isorhamnetin,kaempferol,quercetin,luteolin,apigenin and tricin could be used as Q-Marker for anti-liver cancer of S.emarginatum.
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