摘要
目的:基于网络药理学和分子模拟对接技术,探究疏风活络丸治疗类风湿性关节炎(rheumatoidarthritis,RA)的活性成分和作用机制。方法:通过TCMSP和PubChem数据库检索疏风活络丸的活性成分和作用靶点,采用GeneCards和DisGeNET数据库检索治疗RA的基因位点,二者取交集获得共有靶点,并经Cytoscape软件可视化,通过网络拓扑算法获得核心化合物和核心靶点;通过STRING平台构建蛋白质-蛋白质相互作用(protein-protein interaction,PPI)网络,从而获取重要靶点进行GO和KEGG富集分析;对核心靶点和核心化合物进行分子对接验证。结果:筛选出疏风活络丸的主要活性化合物158个,包括槲皮素、熊果酸、木犀草素等49个核心化合物;筛选出疏风活络丸治疗RA的靶点248个,其中重要靶点84个;GO功能富集和KEGG通路富集分析显示,疏风活络丸主要对机体炎症反应、免疫反应、细胞增殖、凋亡等生物过程进行调控,且主要通过调控肿瘤坏死因子信号通路、细胞因子-细胞因子受体相互作用信号通路、NOD样受体信号通路等发挥治疗作用;分子对接结果显示,疏风活络丸中3个核心化合物(quercetin、ursolic acid、luteolin)与3个核心靶点(IL-6、MAPK14、GSK3B)具有较强的亲和力。结论:疏风活络丸中的槲皮素、熊果酸、木犀草等主要活性成分可能通过MAPK14、GSK3B和IL-6等核心靶点调控机体多条信号通路,发挥对RA的治疗作用。
Objective:To explore the active ingredients and action mechanism of Wind-dispersing and Shufeng Huoluo Pills in the treatment of rheumatoid arthritis(RA)based on network pharmacology and molecular simulation docking technology.Methods:The active ingredients and targets of Wind-dispersing and Shufeng Huoluo Pills were retrieved through TCMSP and PubChem databases,and the gene sites for RA treatment were retrieved through GeneCards and DisGeNET databases.The common targets were obtained by intersection of the above two,and the core compounds and core targets were obtained through the network topology algorithm with the visualization of Cytoscape software.A protein-protein interaction(PPI)network was established through STRING platform to obtain important targets for GO and KEGG enrichment analysis.The core targets and core compounds were verified by molecular docking.Results:158 main active compounds of Wind-dispersing and Shufeng Huoluo Pills were screened,including 49 core compounds such as quercetin,ursolic acid and luteolin,and 248 targets of Wind-dispersing and Shufeng Huoluo Pills for RA treatment were selected,including 84 important targets.The GO function enrichment and KEGG pathway enrichment analysis showed that Wind-dispersing and Shufeng Huoluo Pills mainly regulated the biological processes of inflammation,immune response,cell proliferation,apoptosis and so on,and played a therapeutic role mainly by regulating tumor necrosis factor signaling pathway,cytokine-cytokine receptor interaction signaling pathway,NOD like receptor signaling pathway and so on.Molecular docking results showed that three core compounds(quercetin,ursolic acid,luteolin)in Wind-dispersing and Shufeng Huoluo Pills had strong affinity with three core targets(IL-6,MAPK14,GSK3B).Conclusion:Quercetin,ursolic acid,luteolin and other main active ingredients in Wind-dispersing and Shufeng Huoluo Pills may regulate the body's multiple signaling pathways through core targets such as MAPK14,GSK3B and IL-6,and play a therapeutic role in RA.
作者
孙佳斌
张亚云
欧阳八四
SUN Jia-bin;ZHANG Ya-yun;OUYANG Ba-si(Suzhou Loufeng Community Health Service Center,Suzhou Jiangsu 215000,China;Leiyunshang Pharmaceutical Group Co.,Ltd.,Suzhou Jiangsu 215009,China;Wumen Medical School Research Institute of Suzhou Hospital of Traditional Chinese Medicine,Suzhou Jiangsu 215007,China)
出处
《抗感染药学》
2024年第4期378-386,共9页
Anti-infection Pharmacy
基金
江苏省中医药科技发展计划重点项目(编号:ZD201909)
关键词
疏风活络丸
类风湿性关节炎
网络药理学
作用机制
分子对接技术
Wind-dispersing and Shufeng Huoluo Pills
rheumatoid arthritis
network pharmacology
mechanism of action
molecular docking technology
