基于网络药理学与分子对接探究海藻玉壶汤合四逆散治疗甲状腺肿瘤的作用机制
DOI:
作者:
作者单位:

贵州中医药大学

作者简介:

通讯作者:

中图分类号:

基金项目:

国家自然科学基金委员会地区科学(82260875); 2023年度贵州中医药大学学术新苗项目(贵科合学术新苗[2023]-38 号);2023年贵州中医药大学研究生教育创新计划项目(YCXKYS2023026);2023年贵州中医药大学研究生教育创新计划项目(YCXKYS2023032);贵州中医药管理局中医药、民族医药科学技术研究项目(QZYY—2025—044);2025年贵州省基础研究计划(自然科学)面上项目(黔科合基础MS[2025]138)。


Exploration of the Mechanism of Action of Haizao Yuhu decoction combined with Sini powder in Thyroid tumor Cancer Based on Network Pharmacology and Molecular Docking
Author:
Affiliation:

Fund Project:

  • 摘要
  • |
  • 图/表
  • |
  • 访问统计
  • |
  • 参考文献
  • |
  • 相似文献
  • |
  • 引证文献
  • |
  • 资源附件
    摘要:

    目的:基于网络药理学和分子对接来研究海藻玉壶汤合四逆散对抗甲状腺肿瘤(Thyroid tumor)的分子机制,并提供潜在的药物靶点。方法:海藻玉壶汤合四逆散的成分检索自中药系统药理数据库分析平台(TCMSP)。使用DrugBank, GeneCards, TTD, PharmGKB和OMIM数据库建立甲状腺肿瘤相关基因集。使用 STRING数据库完成甲状腺肿瘤-海藻玉壶汤合四逆散靶基因相互作用网络的建立。Cytoscape构建了用于可视化的网络。进行蛋白质-蛋白质相互作用、基因本体论(GO)和生物学途径京都基因百科全书和基因组富集分析(KEGG)以发现潜在机制。采用分子对接技术分析海藻玉壶汤合四逆散治疗甲状腺肿瘤的有效化合物。结果:从TCMSP中筛选出162个活性化合物和283个靶基因。通过交叉海藻玉壶汤合四逆散和甲状腺肿瘤基因集获得256个潜在靶点。网络药理分析显示,海藻玉壶汤合四逆散活性成分包括槲皮素、山柰酚、木樨草素。蛋白质-蛋白质相互作用网络鉴定了5个核心靶点TP53,AKT1,STAT3,ESR1,MAPK1。GO与KEGG分析结果表明海藻玉壶汤合四逆散治疗甲状腺肿瘤主要涉及癌症、脂质与动脉粥样硬化、AGE-RAGE、流体剪切应力几个信号通路。分子对接结果显示海藻玉壶汤合四逆散的活性化合物,包括槲皮素、山柰酚、木樨草素与核心靶点TP53,AKT1,STAT3,ESR1,MAPK1的结合能均小于-6.0 kcal/mol,表明对接良好。结论:海藻玉壶汤合四逆散可通过多靶点和多通路的途径发挥治疗甲状腺肿瘤的作用。

    Abstract:

    Objective: To investigate the molecular mechanism of the Haizao Yuhu decoction combined with Sini powder, in combating thyroid tumor based on network pharmacology and molecular docking, and to provide potential drug targets. Methods: The components of Haizao Yuhu decoction combined with Sini powder were retrieved from the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform (TCMSP). The thyroid tumor-related gene set was established using DrugBank, GeneCards, TTD, PharmGKB, and OMIM databases. The STRING database was used to construct the interaction network of thyroid tumor-Haizao Yuhu decoction combined with Sini powder target genes. The network was visualized using Cytoscape. Protein-protein interaction, Gene Ontology (GO), and Kyoto Encyclopedia of Genes and Genomes (KEGG) enrichment analyses were conducted to discover potential mechanisms. Molecular docking technology was used to analyze the effective compounds of Haizao Yuhu decoction combined with Sini powder in the treatment of thyroid tumor. Results:A total of 162 active compounds and 283 target genes were screened from Haizao Yuhu decoction combined with Sini powder. By intersecting Haizao Yuhu decoction combined with Sini powder and thyroid tumor gene sets, 256 potential targets were obtained. Network pharmacological analysis revealed that the active components of Haizao Yuhu decoction combined with Sini powder included quercetin, kaempferol, and luteolin. Protein-protein interaction network identified five core targets: TP53, AKT1, STAT3, ESR1, and MAPK1. GO and KEGG analysis results indicated that the treatment of thyroid tumor with Haizao Yuhu decoction combined with Sini powder mainly involved several signaling pathways such as Pathways in cancer, lipid and atherosclerosis, AGE-RAGE, and fluid shear stress and atherosclerosis. Molecular docking results showed that the binding energies of the active compounds of Haizao Yuhu decoction combined with Sini powder, including quercetin, kaempferol, and luteolin, with the core targets TP53, AKT1, STAT3, ESR1, and MAPK1 were all less than -6.0 kcal/mol, indicating good docking. Conclusion: Haizao Yuhu decoction combined with Sini powder can exert therapeutic effects on thyroid tumor through multiple targets and pathways.

    参考文献
    相似文献
    引证文献
引用本文

杨照康.基于网络药理学与分子对接探究海藻玉壶汤合四逆散治疗甲状腺肿瘤的作用机制[J].四川生理科学杂志,2025,47(11):

复制
分享
文章指标
  • 点击次数:
  • 下载次数:
  • HTML阅读次数:
  • 引用次数:
历史
  • 收稿日期:2025-09-03
  • 最后修改日期:2025-10-10
  • 录用日期:2025-10-20
  • 在线发布日期: 2025-11-18
  • 出版日期: