Study on the Potential Active Ingredients and Mechanism of Atractylodis Rhizoma in Treating Ulcerative Colitis Based on Plant Metabolomics and Network Pharmacology
Objective To excavate the potential active ingredients of Atractylodes lancea(Thunb.)DC.and Atractylodes chinensis(DC.)Koidz.and explore the mechanism of action of Atractylodis Rhi-zoma for the treatment of ulcerative colitis(UC)using plant metabolomics combined with net-work pharmacology.Methods Based on UPLC-Q-TOF/MS technology combined with OS 3.0 software to identify the chemical constituents of Atractylodis Rhizom,non-targeted plant metabo-lomics was used to screen the differential metabolites of Atractylodes lancea(Thunb.)DC.and At-ractylodes chinensis(DC.)Koidz.The chemical constituents of Atractylodis Rhizom library of Atractylo-dis Rhizom was constructed by searching TCMSP,HERB and SymMap databases and literature supplementation.Using Swiss Target Prediction,GeneCards and DrugBank databases,the com-mon targets of the diseases were obtained and a'component-target'network was construc-ted to screen the active ingredients of the net drug.The two shared targets were combined and analyzed by Gene Ontology(GO)and Kyoto Encyclopedia of Genes and Genomes(KEGG)pathway enrichment.The key therapeutic targets were obtained by protein-protein interaction network(PPI)analysis,and the network of differential metabolite-key therapeutic target-net drug active ingredient was constructed.Finally,AutoDock4 was used to validate the molecular docking between the active ingredients and key targets.Results A total of 197 compounds were identified from Atractylodis Rhizoma,27 differential metabolites and 15 active ingredients have a total of 290 targets.KEGG analysis mainly included PI3K-Akt,MAPK,HIF-1 and other signaling pathways related to inflammation,and Protein-Protein Interaction analysis obtained 17 key tar-gets such as STAT3,AKT1 and MAPK3.Molecular docking results showed that the active ingre-dients and key targets exhibited strong binding energy.Conclusions The network of differential metabolite-key therapeutic target-net drug active ingredient shows that Chlorogenic acid,At-ractylenolide I,Wogonin and other compounds are potential active ingredients,mainly by regula-ting intestinal bacteria,inhibiting inflammation,and antioxidant stress in various aspects,provi-ding scientific basis for rational clinical medication.
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维普
