Discussion on the Mechanism of Huwei Powder in Treating Chemotherapy-induced Nausea and Vomiting Based on Network Pharmacology and Molecular Docking Technology
Objective To explore the key targets and pathways of Huwei Powder in the treatment of chemotherapy-induced nausea and vomiting(CINV)using network pharmacology and molecular docking technology;To explore its mechanism.Methods The active components of Huwei Powder were screened out by TCMSP and BATMAN-TCM databases,and the target prediction was predicted by SwissTargetPrediction.The OMIM,GeneCards,and TTD databases were used to screen CINV disease genes,and the screened drug targets were intersected with disease genes as potential targets for Huwei Powder in the treatment of CINV.Through STRING database screening combined with Cytoscape 3.7.2 software,the PPI network diagram of"TCM components-CINV-targets"was constructed,and the Metascape database was used to perform GO and KEGG enrichment analysis of intersection targets.AutoDock Vina molecular docking was used to verify the binding force of drugs and targets.Results A total of 384 potential targets for Huwei Powder,413 related targets for CINV,and 109 targets for intersection genes were screened.A total of 10 pieces of core target information were obtained by analyzing the network topology parameters of the Network Analyzer tool.GO enrichment analysis obtained a total of 1 173 related items,and the results showed that biological processes were mainly related to positive regulation of protein phosphorylation,gland development and apoptotic signaling pathways.Cellular component mainly involved response to nitrogen compounds,positive regulation of migration of cells and their components,negative regulation of proliferation,and positive regulation of apoptotic signaling pathways.Molecular functions included protein binding,identical protein binding,enzyme binding,and neurotransmitter receptor activity.A total of 198 KEGG signaling pathways were obtained,and the most enriched pathways were cancer pathway and hepatitis B.The molecular docking results showed that STAT3,TP53,MAPK3,AKT1,MAPK1 and HSP90AA1 had a binding energy of≤-5 kcal/mol with the active components of β-sitosterol,quercetin,kaempferol,forsythoside,baicalein and betulinic acid,and the binding ability was stable.Conclusion By regulating potential targets such as STAT3,TP53,MAPK3,AKT1,MAPK1,HSP90AA1,and participating in cancer pathways,apoptosis,cell senescence and other pathways,Huwei Powder can treat CINV,with multi-pathway and multi-target pharmacological effects.
Huwei Powderchemotherapy-induced nausea and vomitingnetwork pharmacologymechanismmolecular docking
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