基于网络药理学和分子对接探讨升降散治疗儿童腺样体肥大的作用机制OA

Objective To explore the potential targets and mechanism of ShengJiang San(升降散)against pediatric adenoid hypertrophy through network pharmacology,molecular docking.Methods The active ingre-dients of each herb of ShengJiang San were retrieved from TCMSP,CNIC and PubMed databases.PubChem da-tabase was applied to obtain the structure of active ingredients and imported them into Swiss target prediction to obtain the action target.GeneCards,OMIM and Drugbank were applied to obtain the relevant targets of AH.By mapping the targets of ShengJiang San and AH related targets,we can obtain the potential targets of ShengJiang San in the treatment of AH,and construct the drug-component-target-disease network,and the protein-protein interaction(PPI)was constructed by STRING.Go enrichment analysis and KEGG pathway analysis of potential targets were carried out through Metascape database.Auto Dock software was used for molecular docking be-tween ShengJiang San active components and key targets to evaluate their binding ability.And conduct molecu-lar dynamic simulation and evaluation of the docking results.Results A total of 84 potential active ingredients were collected,including 108 component targets,and the core targets included SRC,PIK3CA,PIK3R1,STAT3,AKT1,etc.Go biological process enrichment analysis showed that the prevention and treatment of AH was related to glandular developmental hormone response,regulation of cell population proliferation and apop-tosis signaling pathways and other biological processes.KEGG enrichment analysis showed that the prevention and treatment of AH was related to JAK-STAT signaling pathway,PI3K-Akt signaling pathway,Apoptosis,etc.Molecular docking results showed that multiple active ingredients including N-Acetyldopamine dimer-2,N-Acetyldopamine dimer-1,Chrysophanic acid had good affinity with the core target such as CYSTR1,ALOX5,BLT1 and GR etc.The molecular docking dynamic simulation results show that N-Acetyldopamine dimer-2 and N-Acetyldopamine dimer-1 have a stable and tight binding with CYSTR1.Conclusion ShengJiang San may ex-ert a therapeutic effect on adenoid hypertrophy through multi-component,multi-target and multi-pathway,and the mechanism may be related to blocking the leukotriene chemotaxis pathway to reduce inflammation and thus reduce adenoid proliferation.