网络药理学和分子对接分析水蛭调控铁死亡治疗痛风的作用机制OA
An analysis on the mechanism of Shuizhi regulating ferroptosis in the treatment of gout based on network pharmacology and molecular docking
目的:运用网络药理学和分子对接技术分析水蛭通过调控铁死亡治疗痛风的作用机制,为临床应用提供理论依据.方法:基于网络药理学和分子对接技术,通过 HERB、GeneCards、OMIM、Drugbank、FerrDb 等数据库筛选水蛭活性成分、痛风及铁死亡相关靶点,用 Venny 平台获取三者交集靶点,STRING 构建蛋白质-蛋白质相互作用网络,Cytoscape 筛选核心基因,进行基因本体论(GO)功能富集分析和京都基因与基因组百科全书(KEGG)通路富集分析,结合分子对接验证活性成分与核心靶点的结合活性.结果:筛选出水蛭 21 个活性成分及 390 个靶点,获得痛风靶点 3 455 个、铁死亡基因 728 个,三者交集靶点有 27 个.蛋白质-蛋白质相互作用网络分析确定信号转导与转录激活因子 3(signal transducer and activator of transcription 3,STAT3)、表皮生长因子受体(epidermal growth factor receptor,EGFR)、前列腺素内过氧化物合酶 2(prostaglandin-endoperoxide synthase 2,PTGS2)、雄激素受体、白细胞介素-1β(interleukin-1 beta,IL-1B)、过氧化物酶体增殖物激活受体 γ(peroxisome proliferator activated receptor gamma,PPARG)、哺乳动物雷帕霉素靶蛋白(mammalian target of rapamycin,mTOR)、过氧化物酶体增殖物激活受体 α为核心基因.分子对接结果提示,熊果酸与核心靶点结合稳定.KEGG 通路富集分析提示作用通路涉及癌症相关通路、红细胞白血病病毒癌基因同源物(erythroblastic leukemia viral oncogene homolog,ErbB)信号通路、缺氧诱导因子-1(hypoxia inducible factor-1,HIF-1)信号通路.结论:水蛭可能通过作用于核心基因调控铁死亡相关炎症通路及癌症信号通路治疗痛风.
Objective:To analyze the mechanism of Shuizhi(Hirudo)regulating ferroptosis in the treatment of gout by using network pharmacology and molecular docking techniques,and to provide a theoretical basis for clinical application.Methods:Based on network pharmacology and molecular docking techniques,the active components of Shuizhi,as well as the targets related to gout and ferroptosis,were screened through databases such as HERB,GeneCards,OMIM,Drugbank,and FerrDb.The intersection targets of the three were obtained using the Venny platform,the protein interaction network(PPI)was constructed by STRING,and the core genes were screened by Cytoscape.The key pathways were enriched and analyzed through GO and KEGG,and the binding activity between the active ingredients and the core targets was verified in combination with molecular docking.Results:A total of 21 active components and 390 targets of Shuizhi were screened out,3 455 gout targets and 728 ferroptosis genes were obtained,and 27 intersection targets of the three were identified.PPI network analysis identified STAT3,EGFR,PTGS2,AR,IL-1B,PPARG,mTOR,and PPARA as the core genes.The molecular docking of ursolic acid to the core target was stable.KEGG pathway enrichment analysis suggested that the active pathways involved cancer-related pathways,ErbB signaling pathways,and HIF-1 signaling pathways.Conclusion:Shuizhi may treat gout by acting on core genes to regulate ferroptose-related inflammatory pathways and cancer signaling pathways.
施明华;班正涛;龚德飞;刘汝专
广西国际壮医医院,广西 南宁,530201广西中医药大学附属瑞康医院,广西 南宁,530001广西中医药大学附属瑞康医院,广西 南宁,530001广西中医药大学附属瑞康医院,广西 南宁,530001
医药卫生
水蛭铁死亡痛风网络药理学分子对接
ShuizhiFerroptosisGoutNetwork pharmacologyMolecular docking
《中医临床研究》 2026 (10)
1-9,9
广西中医药大学青年项目(2022QN025)2024年广西名中医传承工作室建设项目-刘汝专广西名中医工作室(GZY2024018)广西壮族自治区中医药管理局自筹经费科研课题(GXZYZ20240122)广西壮族自治区中医药管理局自筹经费科研课题(GXZYZ20210480).
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