基于网络药理学及分子对接探讨旋覆花治疗运动性疲劳的作用机制

Mechanism of Inula japonica Thunb in the treatment of exercise-induced fatigue based on network pharmacology and molecular docking

目的基于网络药理学和分子对接技术探讨旋覆花治疗运动性疲劳(EF)的作用机制。方法使用中药系统药理学数据库分析平台(TCMSP)检索旋覆花化学成分和作用靶点。通过OMIM、DRUGBANK、Gencard、pharmGKB等数据库筛选得到EF疾病相关靶点。应用String网站取得蛋白相互作用关系,构建PPI网络。借助Cytoscape软件构建“旋覆花-活性成分-潜在治疗靶点”网络分析核心成分。利用R语言对共同靶点进行GO富集化分析和KEGG通路分析。应用AutoDock vina对旋覆花活性成分与核心靶点进行分子对接验证。结果筛选后共得到旋覆花19个有效活性成分,如槲皮素、木犀草素、山奈酚等被认为是旋覆花治疗EF的关键有效成分。151个旋覆花作用于EF治疗的潜在作用靶点,如TP53、HSP90AA1、AKT1等。KEGG信号通路富集分析获得PI3K-Akt信号通路、细胞凋亡信号通路、TNF信号通路等相关信号通路。结论旋覆花对EF的治疗有潜在价值,本研究为旋覆花治疗EF进一步研究提供科学参考和依据。

Objective To explore the mechanism of Inula japonica Thunb in the treatment of exercise-induced fatigue based on network pharmacology and molecular docking.Methods The traditional Chinese medicine systems pharmacology database and analysis platform(TCMSP)database was used to search for chemical constituents and targets of Inula japonica Thunb.The exercise fatigue disease-related targets were screened by OMIM,DRUGBANK,Gencard,pharmGKB and other databases.The String website was used to obtain protein interaction relationship and construct PPI network.Cytoscape software was used to construct the network of"Inula japonica Thunb-active ingredients-potential therapeutic targets"and analyze the core components.GO enrichment analysis and KEGG pathway analysis of common targets were performed using R language.AutoDock Vina was used to verify the molecular docking between the active components and the core targets.Results After screening,a total of 19 active ingredients were obtained,such as quercetin,luteolin and kaempferol,which were considered to be the key active ingredients in exercise fatigue treatment.A total of 151 potential targets for exercise fatigue treatment were screened,such as TP53,HSP90AA1,AKT1,etc.KEGG signaling pathway enrichment analysis was used to obtain the PI3K-Akt signaling pathway,apoptosis signaling pathway,P53 signaling pathway,TNF signaling pathway and other related signaling pathways.Conclusion Inula japonica Thunb has potential research value in the treatment of exercise-induced fatigue.