基于网络药理学与分子对接技术分析玉米须治疗高血压病作用机制
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R285.5

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贵州省2024年大学生创新创业训练计划(2024136470091)


Analysis of Mechanism of Stigma Maydis in Treating Hypertension Based on Network Pharmacology and Molecular Docking Technology
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    摘要:

    目的:基于网络药理学与分子对接技术分析玉米须治疗高血压病的有效成分及作用机制。方法: 通过中药系统药理学数据库及分析平台(TCMSP) 和Swiss target prediction数据库收集玉米须的主要活性成分 及对应靶点。在GeneCards和OMIM中寻找高血压病相关靶点,采用VENNY2.1平台获取成分-疾病共同靶点; 使用Cytoscape3.9.1软件构建“活性成分-交集靶点”网络;使用STRING数据库、Cytoscape3.9.1软件构建PPI 网络,并筛选核心靶点;使用DAVID 数据库进行基因本体(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;并对主要成分及核心靶点进行分子对接验证。结果:获取玉米须11个活性成分, 对应靶点457个,疾病靶点5 263个,交集靶点313个。玉米须治疗高血压病主要活性成分可能为α-生育酚醌、 豆甾-4,22-二烯-3β,6β-二醇、柱头-4-烯-3,6-二醇等。核心靶点为丝氨酸/苏氨酸激酶1(AKT1)、肿瘤 坏死因子(TNF)、白细胞介素-6(IL-6)。GO富集分析结果显示生物过程主要涉及表皮生长因子受体信号通 路,细胞成分主要涉及质膜、受体复合物,分子功能主要涉及组蛋白H2AXY142激酶活性。KEGG富集分析结 果显示与神经活性配体-受体相互作用、钙离子、糖尿病并发症中的晚期糖基化产物及其受体(AGE-RAGE) 等相关通路有关。分子对接结果显示核心成分与靶点结合良好。结论:玉米须可能通过α-生育酚醌、豆甾-4, 22-二烯-3β,6β-二醇、柱头-4-烯-3,6-二醇等成分,作用于AKT1、TNF、IL-6等靶点,调控神经活性配 体-受体相互作用、钙离子、AGE-RAGE等相关通路,治疗高血压病。

    Abstract:

    Abstract: Objective: To analyze the active components and mechanism of action of Stigma Maydis in treating hypertension based on network pharmacology and molecular docking technology. Methods: The main active components and corresponding targets of Stigma Maydis were collected from the TCMSP database and the Swiss Target Prediction database. Hypertension-related target genes were searched in GeneCards and OMIM, and the common targets of components and diseases were obtained using the VENNY2.1 platform. The "active component - intersection target" network was constructed using Cytoscape3.9.1 software. The PPI network was constructed using the STRING database and Cytoscape3.9.1 software, and the core targets were screened. GO and KEGG functional enrichment analyses were performed using the DAVID database,and finally molecular docking was conducted. Results:A total of 11 active components, 457 active component targets, 5 263 disease targets, and 313 intersection targets of active component targets and disease targets were obtained. The main active components of Stigma Maydis in treating hypertension may be α -tocopherylquinone, stigmasta-4, 22-diene-3β, 6β-diol, stigma-4-en-3, and 6-diol, etc. The core targets were AKT serine/threonine kinase 1(AKT1), tumor necrosis factor (TNF), and interleukin 6 (IL-6). The GO enrichment analysis results showed that biological processes are primarily involved in the epidermal growth factor receptor signaling pathway, cellular components mainly involve the plasma membrane and receptor complexes, and molecular functions are primarily associated with histone H2AX-Y142 kinase activity. KEGG enrichment analysis indicated associations with pathways such as neuroactive ligand-receptor interactions calcium,and advanced glycation end produt and its receptor (AGE-RAGE) pathways. Molecular docking results demonstrated that the core components exhibited favorable binding with the target proteins. Conclusion: Stigma Maydis may exert its therapeutic effect on hypertension through components such as α-tocopherylquinone,stigmasta-4,22-diene-3β,6β- diol,stigma-4-en-3,and 6-diol. These components act on targets including AKT1,TNF,and IL-6,and regulate pathways like neuroactive ligand-receptor interaction calcium,and AGE-RAGE pathways to achieve this effect.

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宋洪超,邓万娟,刘文勤,于慧,刘林莉,徐雪.基于网络药理学与分子对接技术分析玉米须治疗高血压病作用机制[J].新中医,2026,58(1):191-196

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  • 在线发布日期: 2026-01-12
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