基于网络药理学和分子对接技术分析苍泽疏肝活血颗粒治疗代谢相关性脂肪性肝病作用机制
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R285

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安徽省高等学校科学研究项目(2021LAQN003)


Analysis of Mechanism of Cangze Shugan Huoxue Granules in the Treatment of Metabolic Dysfunction-Associated Fatty Liver Disease Based on Network Pharmacology and Molecular Docking Technology
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    目的: 基于网络药理学和分子对接技术分析苍泽疏肝活血颗粒治疗代谢相关性脂肪性肝 病(MAFLD) 的作用机制。方法:从中药系统药理学数据库及分析平台(TCMSP) 和中医药百科全书(ETCM) 数据库获取并筛选苍泽疏肝活血颗粒主要成分,使用本草组鉴(HERB) 平台和SwissTargetPrediction数据库进 行药物成分靶点预测。从GEO 数据库中提取MAFLD 数据集GSE48452,利用R 软件对交集靶点进行基因本 体(GO) 功能和京都基因与基因组百科全书(KEGG) 通路富集分析。通过Cytoscape建立“药物-活性成分- 靶点”互作网络,利用STRING数据库进行基因交互作用网络分析,确定关键靶点基因,使用分子对接检测主 要活性成分和核心靶点的结合能力。结果:获得MAFLD 差异基因2 404 个,苍泽疏肝活血颗粒活性成分 166种,潜在治疗靶点1 307个,交集靶点167个;筛选出3个核心靶点为白细胞介素(IL) -6、非受体酪氨酸 激酶(SRC) 和骨髓细胞瘤癌基因(MYC)。主要活性成分为丹参酮ⅡA、丹酚酸B、苍术素等。富集分析主要 涉及磷脂酰肌醇3激酶-蛋白激酶B(PI3K-Akt)、丝裂原活化蛋白激酶(MAPK) 和Ras相关蛋白1(Rap1) 等 信号通路,分子对接结果表明主要活性成分与核心靶点均具有良好结合能力。结论:网络药理学分析结果显 示,苍泽疏肝活血颗粒可能通过丹参酮ⅡA、丹酚酸B和苍术素等活性成分作用于IL-6、SRC、MYC等靶点, 调节PI3K-Akt、MAPK、Rap1等信号通路,治疗MAFLD。

    Abstract:

    Abstract: Objective: To analyze the mechanism of Cangze Shugan Huoxue Granules in the treatment of metabolic dysfunction-associated fatty liver disease (MAFLD) based on network pharmacology and molecular docking technology. Methods:The main ingredients of Cangze Shugan Huoxue Granules were retrieved and screened from the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform (TCMSP) and the Encyclopedia of Traditional Chinese Medicine (ETCM) database. The HERB platform and the SwissTargetPrediction database were used to predict drug component targets. The MAFLD dataset GSE48452 was extracted from the GEO database, and R software was used to perform Gene Ontology (GO) functional enrichment analysis and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analysis on the overlapping targets. A "drug-active ingredients-target" interaction network was constructed using Cytoscape. The STRING database was used for gene interaction network analysis to identify key target genes. Molecular docking was performed to examine the binding affinity between key components and targets. Results: A total of 2 404 MAFLD differential genes, 166 active ingredients from Cangze Shugan Huoxue Granules,1 307 potential therapeutic targets,and 167 overlapping targets were obtained. Three core targets were screened: interleukin-6 (IL-6), non-receptor tyrosine kinase (SRC), and myelocytomatosis viral oncogene homolog (MYC). The main active ingredients were tanshinone ⅡA, salvianolic acid B, atractylodin, etc. Enrichment analyses indicated primary involvement in signaling pathways such as the phosphatidylinositol 3-kinaseprotein kinase B (PI3K-Akt), mitogen-activated protein kinase (MAPK), and Ras-related protein 1 (Rap1) signaling pathways. Molecular docking results demonstrated good binding affinity between the main active ingredients and the core targets. Conclusion:Network pharmacology analysis suggests that Cangze Shugan Huoxue Granules may treat MAFLD by acting on targets such as IL-6, SRC, and MYC through active ingredients like tanshinone ⅡA, salvianolic acid B,and atractylodin,thereby regulating signaling pathways including PI3K-Akt,MAPK,and Rap1.

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程芳,蔡开尹,陆志远,唐海霞,宣自华,蔡明.基于网络药理学和分子对接技术分析苍泽疏肝活血颗粒治疗代谢相关性脂肪性肝病作用机制[J].新中医,2026,58(5):190-196

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  • 在线发布日期: 2026-03-12
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