基于网络药理学和分子对接的甘草泻心汤治疗化疗后恶心呕吐作用机制探讨OA

Objective To explore the mechanism of Gancao Xiexin Tang in treating chemotherapy-induced nausea and vomiting(CINV)using traditional Chinese medicine network pharmacology methods combined with molecular docking technology.Methods The active compounds and their targets of Gancao Xiexin Tang were obtained from the Traditional Chinese Medicine System Pharmacology Database and Analysis Platform TCMSP.Perl software was used to match the standard gene symbols corresponding to the targets in the UniProt database.CINV related disease target genes were retrieved from five databases:GeneCards,OMIM,PharmGKB,Therapeutic Target Database,and DrugBank.Using R software to screen the intersection genes between the targets of Gancao Xiexin Tang and CINV,a"drug ingredient target disease"interaction network diagram was drawn using Cytoscape 3.10.3 software.A protein-protein interaction network was constructed based on the STRING platform to perform molecular docking between key active ingredients and core targets to verify their binding activity.Gene ontology(GO)functional enrichment analysis and Kyoto Encyclopedia of Genes and Genomes(KEGG)pathway enrichment analysis were performed using R 4.2.2 software.Results Based on oral bioavailability(OB)and drug likeness(DL)threshold screening,118 de duplicated active ingredients were obtained from Gancao Xiexin Tang.Gancao Xiexin Tang has 31 common targets with CINV.GO enrichment analysis showed a total of 1831 significant entries,including 1621 for biological processes,79 for cellular components,and 131 for molecular functions;KEGG pathway analysis identified 128 relevant pathways.The main active ingredients of Gancao Xiexin Tang are quercetin,β-sitosterol,baicalein,kaempferol,and hesperetin;The core targets are AKT1,IL-1 β,ICAM1,TP53,EGFR,PTGS2,BCL2,ESR1,and CTNNB1.Molecular docking showed that the active ingredient(such as quercetin)binds stably to the core target PTGS2,and its mechanism of action involves biological processes such as exogenous stimulus response,glial cell proliferation,and apoptosis.It exerts anti CINV effects by regulating signaling pathways such as PI3K-Akt,HIF-1,JAK-STAT,etc.Conclusion Gancao Xiexin Tang acts on multiple targets such as Akt1 and PTGS2 through active ingredients such as quercetin,β-sitosterol,and baicalein,regulating inflammatory response,cell apoptosis,and related signaling pathways,thereby treating nausea and vomiting after chemotherapy.