Network Pharmacology and Molecular Docking on Mechanistic Role of Wumei Pills(乌梅丸)"Same Treatment for Different Diseases"in Gastrointestinal and Brain Diseases
Objective To elucidate the mechanism underlying the therapeutic effects of Wumei Pills(乌梅丸)in gastrointesti-nal and neurological diseases through the application of network pharmacology and molecular docking.Methods Traditional Chi-nese Medicine Systems Pharmacology Database and Analysis Platform(TCMSP),PubChem,Swiss Target Prediction,Uniprot,Gen-eCards,BrainBase,STRING,Metascape database and Cytoscape software were used to construct a series of network diagrams and select active compounds,targeted genes and main diseases.The target genes underwent analysis using Gene Ontology(GO)and Kyoto Encyclopedia of Genes and Genomes(KEGG)pathway enrichment analysis.Molecular docking verification of key active ingredients and potential targets were performed by AutoDock software.Results A total of 102 active ingredients and 171 intersec-tion targets were screened for the treatment of both gastrointestinal and neurological diseases with Wumei Pills.An enrichment a-nalysis of KEGG pathways entailed several essential signal pathways,such as those in cancer,hepatis B,diabetes complications,HIF-1 and calcium.Quercetin,hispidone,melianone,gomisinB and benzoylnapelline were found to have a role in gastrointesti-nal diseases associated with neurological diseases.PPI network analysis yielded that AKT1,TNF,IL-6,TP53 and SRC can be the key targets mainly treating functional gastrointestinal disorder,inflammatory bowel diseases,colorectal cancer,gastritis,glio-ma,Alzheimer's disease,multiple sclerosis,epilepsy,stroke and austim spectrum disorder.Conclusion The study shows that Wumei Pills may act on AKT1,TNF and IL-6 through core compounds like quercetin and hispidone with pathways such as canc-er,HIF-1 signaling pathway and calcium signaling pathway,thereby treating gastrointestinal and neurological diseases and verif-ying the scientificity of the theory of same treatment for different diseases in modern clinical thinking.
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