基于网络药理学及分子对接技术探讨三七乌丹散治疗肝癌作用机制
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R285

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云南中医药大学院校联合基金(XYLH202236)


Exploring Therapeutic Mechanism of Sanqi Wudan Powder in Treating Hepatocellular Carcinoma Based on Network Pharmacology and Molecular Docking Technology
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    摘要:

    目的:基于网络药理学和分子对接技术探讨三七乌丹散治疗肝癌的作用机制。方法:通过中药系 统药理学数据库与分析平台(TCMSP) 检索三七乌丹散的有效成分,以Swiss Target Prediction数据库预测各活 性成分的靶点;利用人类基因综合数据库(Gene Cards)、在线人类孟德尔遗传数据系统(OMIM)、药物靶标 数据库(TTD) 收集肝癌疾病靶点;取活性成分和疾病的交集靶点,通过String12.0数据库构建活性成分靶点 与肝癌疾病基因靶点蛋白质互作(PPI) 网络,并运用Cytoscape3.10.1软件构建“药物-有效成分-靶点”网络 图;利用微生信平台进行核心靶点的基因本体(GO) 功能和京都基因与基因组百科全书(KEGG) 通路富集分 析;使用AutoDockTools软件,将核心靶点与有效成分进行分子对接验证。结果:收集到三七乌丹散27个活性 成分及502 个相关靶点,肝癌基因靶点2 718 个。三七乌丹散与肝癌的交集靶点231 个,其中蛋白激酶 B1 (AKT1)、信号转导及转录激活因子3 (STAT3)、表皮生长因子受体(EGFR)、半胱氨酸-天冬氨酸蛋白 酶(CASP3)、B-细胞淋巴瘤2(BCL-2) 等为枢纽(Hub) 基因。分子对接结果显示,核心成分与关键靶点具 有较好的结合能。结论:三七乌丹散的有效成分可能通过AKT1、STAT3、EGFR、CASP3、BCL-2等肿瘤相关 靶点,调控癌症相关通路、磷酯酰肌醇3-激酶(PI3K) -Akt信号通路、脂质与动脉粥样硬化通路和丝裂原活 化蛋白激酶(MAPK) 信号通路等,影响细胞的生长、增殖、凋亡、氧化应激、免疫等生物学过程,发挥治疗 肝癌的作用。

    Abstract:

    Abstract: Objective: To explore the therapeutic mechanism of Sanqi Wudan Powder in treating hepatocellular carcinoma based on network pharmacology and molecular docking technology. Methods: The active components of Sanqi Wudan Powder were retrieved from the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform (TCMSP). The targets of these active components were predicted using the Swiss Target Prediction database. Disease-related targets for hepatocellular carcinoma were collected from the GeneCards, Online Mendelian Inheritance in Man (OMIM),and Therapeutic Target Database (TTD). The intersection targets of active components and disease targets were used to construct a protein-protein interaction (PPI) network using the STRING 12.0 database. A "drug-active component-target" network was constructed using Cytoscape 3.10.1 software. Core target genes were subjected to Gene Ontology (GO) function and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analysis using the OmicShare platform. Molecular docking was performed using AutoDockTools software to validate the binding affinity between core targets and active components. Results:A total of 27 active components and 502 related targets of Sanqi Wudan Powder were identified,along with 2 718 gene targets for hepatocellular carcinoma. There were 231 intersection targets between Sanqi Wudan Powder and hepatocellular carcinoma,among which protein kinase B1 (AKT1), signal transducer and activator of transcription 3 (STAT3), epidermal growth factor receptor (EGFR), cysteine-aspartate specific proteinase 3 (CASP3), and B-cell lymphoma 2 (BCL-2) were identified as Hub genes. Molecular docking results showed that the core components had good binding affinity with key targets. Conclusion: The active components of Sanqi Wudan Powder may exert therapeutic effects on hepatocellular carcinoma by acting on tumor-related targets such as AKT1, STAT3, EGFR, CASP3, and BCL-2, regulating cancer-related pathways, PI3K-Akt signaling pathway, lipid and atherosclerosis pathways, and MAPK signaling pathway,thereby influencing biological processes such as cell growth,proliferation,apoptosis,oxidative stress,and immunity.

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李美玲,李伟,张永新,王成名,张意满,陆珊,刘丽.基于网络药理学及分子对接技术探讨三七乌丹散治疗肝癌作用机制[J].新中医,2025,57(13):131-138

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  • 在线发布日期: 2025-07-14
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