摘要
目的运用网络药理学和分子对接技术探究岗梅治疗炎症的作用机制,并分析其关键活性成分与核心靶点。方法使用中药系统药理学数据库与分析平台(TCMSP)检索收集岗梅所含化学成分,对化学成分进行ADMET筛选;使用人类基因数据库(Genen Cards)检索炎症相关的疾病靶点基因数据;使用jvenn网站筛选出交集靶点;使用Cytoscape软件构建岗梅抗炎的药物-有效成分-靶点网络图;以岗梅与炎症的交集靶点作为预测靶点,使用字符串数据库(STRING)构建PPI蛋白互作网络(PPI),筛选出核心靶点;使用DAVID数据库进行基因本体论(GO)功能富集分析和京都基因与基因组百科全书(KEGG)信号通路分析;使用Auto Tools软件对活性物质与核心靶点进行对接,并使用Pymol令结果可视化。结果筛选出6个活性成分,45个靶点,12个关键靶点。分子对接结果显示岗梅核心活性成分与核心靶点具有较高亲和力。结论岗梅治疗炎症具有多成分、多靶点和多重作用机制。岗梅中的丁香醇、槲皮素、山奈酚等核心有效成分可能通过参与调控炎症相关信号通路作用于肿瘤坏死因子(TNF)、Toll样受体4(TLR4)、前列腺素内过氧化物合酶2(PTGS2)等核心靶点,从而发挥治疗炎症的作用。
Objective To explore the anti-inflammatory mechanism of Ilex asprella by using network pharmacology and molecular docking technology and to analyze its key active components and core targets.Methods The chemical constituents of Ilex asprella were retrieved and collected by Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform(TCMSP),and the chemical constituents were screened by ADMET.The human gene data bank(Gene Cards)was used to retrieve the gene data of the inflammation-related disease target.The jvenn website was used to screen out the intersection targets.Cytoscape software was used to construct the drug-active ingredient-target network diagram of Ilex asprella anti-inflammatory.The intersection target of Ilex asprella and inflammation was used as the prediction target,and the string database(STRING)was used to construct the PPI protein interaction network to screen out the core targets.Gene Ontology enrichment analysis and Kyoto Encyclopedia of Genes and Genomes pathway enrichment analysis were performed using the DAVID database.Auto Tools software was used to dock the active substances with the core targets,and Pymol was used to visualize the results.Results Six active components,45 targets and 12 key targets were screened out.The results of molecular docking showed that the core active components of Ilex asprella have a high affinity with the core target.Conclusion Ilex asprella has multi-component,multi-target,and multiple mechanisms of action in the treatment of inflammation.Medioresinol,quercetin,kaempferol,and other core active ingredients in the Ilex asprella may act on core targets such as tumor necrosis factor(TNF),Toll-like receptor 4(TLR4)and prostaglandin-endoperoxide synthase 2(PTGS 2)by participating in the regulation of inflammatory signaling pathways,thus playing a role in the treatment of inflammation.
作者
晏冬梅
崔丹丹
程石青
赵欣
王飞娟
刘婵婵
白香芸
漆辉洋
韩红亮
Yan Dongmei;Cui Dandan;Cheng Shiqing;Zhao Xin;Wang Feijuan;Liu Chanchan;Bai XiangYun;Qi Huiyang;Han Hongliang(School of Medicine,Shaanxi International Trade and Commerce Institute,Xi′an 710000,China)
出处
《山西医药杂志》
2025年第14期1047-1051,F0003,共6页
Shanxi Medical Journal
基金
陕西省大学生创新训练计划项目(S2024131230038)
陕西国际商贸学院校级科研项目(SMXY202465)。
关键词
岗梅
炎症
网络药理学
分子对接
Ilex asprella
Inflammation
Network pharmacology
Molecular docking
