Identification of Chemical Components of Dracocephalum tanguticum Based on UPLC-Q-TOF/MS Technology and Its Network Pharmacology of Dispersing Liver for Regulating Stomach
Objective:To analyze and identify the chemical components of Dracocephalum tanguticum by ultra performance liquid chromatography-quadrupole-time of flight mass spectrometry(UPLC-Q-TOF/MS)and explore the mechanism of its dispersing liver for regulating stomach through network pharmacology and molecular docking.Methods:The chemical components of D.tanguticum were iden-tified based on mass spectrometry analysis results combined with literature review.The potential targets of these components were predicted using the TCMSP platform and PubChem database.Dispersing liv-er for regulating stomach related targets were screened through GeneCards and OMIM databases.The protein-protein interaction(PPI)network of target proteins was established using the STRING data-base to construct and analyze the"drug-component-target-pathway"network,thereby obtaining core targets and key components within the network.Gene Ontology(GO)enrichment analysis and Kyoto Encyclopedia of Genes and Genomes(KEGG)pathway analysis were then conducted based on the DA-VID database.Finally,molecular docking techniques were utilized for preliminary validation.Results:33 compounds were identified from D.tanguticum,including 21 flavonoids,9 phenolic acids,and 3 trit-erpenes.Notably,salvianolic acid I,petalitin-5-O-glucoside,petalitin-4'-O-glucoside,3'-methoxyl-agasta-chin-7-O-glucoside,and pedalitin-3'-O-(6"-O-acetyl)-glucoside were identified for the first time in this plant.Network pharmacology analysis combined with molecular docking validation predicted that D.tanguticum exerts its dispersing liver for regulating stomach effects mainly through ur-solic acid,oleanolic acid,and betulinic acid acting on targets such as GAPDH,ACTB,ALB,TP53,AKT1,TNF,and HSP90AA1,regulating pathways related to lipids and atherosclerosis,cancer patho-genesis,as well as signaling pathways such as hypoxia-inducible factor-1(HIF-1)and interleukin-17(IL-17).Conclusion:The study showed that the effect of D.tanguticum on dispersing liver for reg-ulating stomach was the result of multi-component,multi-target and multi-pathway,which provided scientific basis for further research on quality markers and new drug development for the treatment of liver and stomach disharmony syndrome.
Dracocephalum tanguticumDispersing liver for regulating stomachUPLC-Q-TOF/MSNetwork pharmacologyMolecular docking
维普
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