基于网络药理学和分子对接技术分析白术附子汤治疗膜性肾病作用机制
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R285

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温州市基础性科研项目(Y20240906);浙江省中医药科技计划项目(2025ZR201);浙江省科学技术厅“尖兵领雁+X”科技计划项目(2022C03160)


Exploration on Action Mechanism of Baizhu Fuzi Decoction in Treating Membranous Nephropathy Based on Network Pharmacology and Molecular Docking Technology
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    摘要:

    目的:运用网络药理学及分子对接技术分析白术附子汤治疗膜性肾病(MN) 的作用机制。方法:利 用中药系统药理学数据库与分析平台(TCMSP) 和Uniprot数据库筛选出白术附子汤的有效化学成分及其对应 的靶点,从Genecards和Drugbank数据库中收集MN靶点。通过Venny 2.1.0平台绘制韦恩图,获得交集靶点, 用Cytoscape 3.10.1软件进行可视化,获得核心成分。蛋白质互作(PPI) 网络由STRING 11.5数据库制作,筛 选出核心靶点。利用Metascape平台联合R语言进行基因本体(GO) 功能注释和京都基因与基因组百科全书 (KEGG) 通路富集分析。分子对接实验采用AutoDock Tools 1.5.6进行配体-受体对接,并利用PyMoL 2.4.0实现三 维可视化呈现。结果:共获取42个有效活性成分,172个药物靶点,4 152个疾病靶点,71个交集靶点。槲皮素、 山奈酚、β-谷甾醇、常春藤皂苷元等为核心成分,丝氨酸和苏氨酸激酶1(AKT1)、白细胞介素-6(IL-6)、雌激 素受体1(ESR1)、表皮生长因子受体(EGFR) 和过氧化物酶体增殖物激活受体γ(PPARG) 等为核心靶点。 GO分析得到1 428条生物过程、27条细胞组分和81条分子功能。KEGG通路分析表明,高级糖基化终末产物- 受体(AGE-RAGE)、缺氧诱导因子-1(HIF-1) 和白细胞介素-17(IL-17) 等信号通路可能发挥重要作用。 分子对接显示EGFR、PPARG与槲皮素、山奈酚对接活性良好。结论:白术附子汤可能通过槲皮素、山奈酚、 β-谷甾醇、常春藤皂苷元等成分作用于AKT1、IL-6、ESR1、EGFR、PPARG等靶点,调控AGE-RAGE、HIF-1 和IL-17等通路治疗MN。

    Abstract:

    Abstract: Objective: To analyze the action mechanism of Baizhu Fuzi Decoction in treating membranous nephropathy(MN)using network pharmacology and molecular docking technology. Methods:The effective chemical components of Baizhu Fuzi Decoction and their corresponding targets were screened using the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform(TCMSP) and UniProt database. MN targets were collected from the GeneCards and DrugBank databases. Venn diagrams were drawn using the Venny 2.1.0 platform to obtain intersecting targets,which were visualized by Cytoscape 3.10.1 software to identify core components. The proteinprotein interaction(PPI)network was constructed by the STRING 11.5 database to screen core targets. Gene Ontology (GO)functional annotation and Kyoto Encyclopedia of Genes and Genomes(KEGG)pathway enrichment analyses were performed using the Metascape platform combined with R language. Molecular docking experiments were conducted by AutoDock Tools 1.5.6 for ligand-receptor docking, and three-dimensional visualization was achieved using PyMOL 2.4.0. Results:A total of 42 active ingredient targets,172 drug targets,4 152 disease targets,and 71 intersecting targets were obtained. Quercetin, kaempferol, β-sitosterol, and hederagenin were identified as core components, while AKT serine/threonine kinase 1(AKT1),interleukin-6(IL-6),estrogen receptor 1(ESR1),epidermal growth factor receptor(EGFR), and peroxisome proliferator-activated receptor gamma(PPARG) were identified as core targets. GO analysis revealed 1 428 biological processes,27 cellular components,and 81 molecular functions. KEGG pathway analysis indicated that advanced glycation end-products-receptor(AGE-RAGE),hypoxia-inducible factor-1 (HIF-1),and interleukin-17(IL-17)signaling pathways might play important roles. Molecular docking showed good binding affinity between EGFR and PPARG with quercetin and kaempferol. Conclusion: Baizhu Fuzi Decoction can treat MN by acting on targets such as AKT1,IL-6,ESR1,EGFR,and PPARG through components like quercetin, kaempferol,β-sitosterol,and hederagenin,regulating pathways such as AGE-RAGE,HIF-1,and IL-17.

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王丹丹,程锦国,王峰.基于网络药理学和分子对接技术分析白术附子汤治疗膜性肾病作用机制[J].新中医,2025,57(21):173-179

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  • 在线发布日期: 2025-11-11
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