To explore the pharmacodynamic material basis and mechanism of Liuwei Anxiao Keli(六味安消颗粒)in the treatment of functional constipation based on UPLC-Q-TOF-MS/MS and network pharmacology
Objective To investigate the pharmacodynamic material basis and mechanism of Liuwei Anxiao Keli(六味安消颗粒)in the treatment of functional constipation(FC).Methods UPLC-Q-TOF-MS/MS technolo-gy was used to analyze the chemical components of Liuwei Anxiao Keli,and the active components and correspon-ding targets of each drug in Liuwei Anxiao Keli were screened by the Traditional Chinese Medicine System Pharma-cology Database and analysis platform(TCMSP)and DrugBank database.PubChem and Swiss Target Prediction da-tabase were used to search the corresponding targets of active ingredients.Online human Mendelian Inheritance(OMIM),GeneCards and DrugBank databases were used to search FC disease targets,and the potential action tar-gets of Liuwei Anxiao Keli in the treatment of FC were obtained after the intersection of component targets and di-sease targets.Cytoscape 3.7.1 was used to construct the"drug-component-target"and protein-protein interaction(PPI)network,and its core components and core targets were analyzed.Gene ontology(GO)enrichment analysis and Kyoto Encyclopedia of Genes and Genomes(KEGG)pathway enrichment analysis were performed for potential targets.Cytoscape 3.7.1 software was used to construct the"component-target-pathway"interaction network dia-gram.AutodockVina.2.0 was used to verify the molecular docking of the obtained core components and core targets.Results A total of 61 chemical components of Liuwei Anxiao Keli were identified.Network pharmacology analysis showed that kaempferol,ethyl p-methoxycinnamate,rhein,isoalantolactone,ellagaric acid and aloe emodin may act through core targets such as cellular tumor antigen(TP53),proto-oncogene tyrosine protein kinase(SRC)and serine/threonine protein kinase 1(AKT1)to regulate phosphatidylinositol-3-kinase-protein kinase B(PI3K-Akt),mitogen-activated protein kinase(MAPK)and other signaling pathways so as to play a therapeutic role in treatment of FC.The results of molecular docking further confirmed that the above core components have good binding proper-ties with the core targets.Conclusion This study preliminarily illustrates the pharmacodynamic material basis and mechanism of Liuwei Anxiao Keli in the treatment of FC,and provides a basis for the subsequent clinical application and drug development.
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