基于网络药理学与分子对接技术探讨太子参-葛花干预酒精性肝纤维化的作用机制
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贵州中医药大学

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R575 ; R285 ; TQ461

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贵州省教育厅高等学校科学研究项目(青年项目)(黔教技[2022]207)


Exploring the Mechanism of Intervention of Pseudostellariae Radix-Puerariae Lobatae Flos in Alcoholic Liver Fibrosis Based on Network Pharmacology and Molecular Docking Technology
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    目的:基于网络药理学与分子对接技术,探讨太子参-葛花对酒精性肝纤维化的潜在干预机制。方法:借助TCMSP数据库,对太子参-葛花的活性成分及其作用靶点展开筛选;自GeneCards与OMIM数据库获取酒精性肝纤维化相关靶点。分别利用Cytoscape与STRING数据库构建“药物-成分-靶点”网络及蛋白质相互作用网络,并利用CytoNCA插件筛选核心靶点。进一步借助微生信平台进行GO及KEGG富集分析,采用AutoDock Vina完成分子对接验证。结果:共筛选得到太子参-葛花有效成分20个,作用靶点201个,酒精性肝纤维化相关靶点6763个,交集靶点184个。蛋白质相互作用分析计算出12个核心靶点,包括AKT1、TP53、BCL2、MAPK1、ESR1、MDM2、HSP90AA1、MYC、CCND1、CASP3、TNF和IL6。GO富集分析结果显示,共鉴定到86个细胞组分、2371个生物过程以及221个分子功能条目。KEGG富集分析则筛选出186条显著富集的通路,其中关键通路包括脂质与动脉粥样硬化、AGE-RAGE、PI3K-AKT、TNF及TP53等信号通路。分子对接结果表明,太子参-葛花药对的核心活性成分(槲皮素、木犀草素、山奈酚、刺芒柄花素、尼泊尔鸢尾异黄酮)与核心靶点(AKT1、TP53、BCL2、MAPK1、ESR1)的结合能均低于–4.7 kJ·mol-1,提示结合稳定。结论:太子参-葛花药对抗酒精性肝纤维化的过程具有通过多成分、多靶点、多通路的特点,本研究初步阐明了其潜在药理机制,为后续实验研究提供了理论依据。

    Abstract:

    To investigate the potential mechanisms by which the herbal pair Radix Pseudostellariae (Taizishen) and Flos Puerariae (Gehua) intervenes in alcoholic liver fibrosis, using network pharmacology and molecular docking techniques. Methods: Active ingredients of Taizishen–Gehua and their corresponding targets were screened from the TCMSP database. Targets associated with alcoholic liver fibrosis were retrieved from the GeneCards and OMIM databases. A“drug–compound–target” network and a protein–protein interaction (PPI) network were constructed using Cytoscape and the STRING database, respectively. Core targets were identified using the CytoNCA plugin. Gene Ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) enrichment analyses were performed via the Bioinformatics platform (MicroBioInfo). Molecular docking validation was carried out using AutoDock Vina. Results: A total of 20 active compounds and 201 corresponding targets of Taizishen–Gehua were identified, along with 6,763 disease-related targets for alcoholic liver fibrosis; 184 overlapping targets were obtained. PPI network analysis revealed 12 core targets, including AKT1, TP53, BCL2, MAPK1, ESR1, MDM2, HSP90AA1, MYC, CCND1, CASP3, TNF, and IL6. GO enrichment analysis yielded 86 cellular component terms, 2,371 biological process terms, and 221 molecular function terms. KEGG enrichment analysis identified 186 significantly enriched pathways, with key pathways including AGE–RAGE signaling, PI3K–Akt signaling, lipid and atherosclerosis, TNF signaling, and p53 signaling. Molecular docking results showed that the binding affinities between the core active compounds (quercetin, luteolin, kaempferol, formononetin, and irigenin) and the core targets (AKT1, TP53, BCL2, MAPK1, ESR1) were all lower than –4.7 kJ·mol?1, indicating stable binding interactions. Conclusion: The Taizishen–Gehua herbal pair exerts protective effects against alcoholic liver fibrosis through a multi-component, multi-target, and multi-pathway mechanism. This study preliminarily elucidates its underlying pharmacological mechanisms and provides a theoretical foundation for future experimental research.

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彭峰.基于网络药理学与分子对接技术探讨太子参-葛花干预酒精性肝纤维化的作用机制[J].四川生理科学杂志,2026,48(4):

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  • 收稿日期:2025-12-17
  • 最后修改日期:2026-01-12
  • 录用日期:2026-01-18
  • 在线发布日期: 2026-04-04
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