基于网络药理学和分子对接技术分析苗药一支箭治疗肺炎的作用机制
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R285

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贵州省中药炮制技术传承基地建设项目(黔中医药函[2024]22号);李玲全国老药工传承工作室(国中医药人教函[2025]181号);中医药(民族医药) 中药文化与大健康传承创新人才团队项目(GZYYFY2025007)


Analysis of the Mechanism of Miao Medicine Yizhijian in the Treatment of Pneumonia Based on Network Pharmacology and Molecular Docking Technology
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    摘要:

    目的:基于网络药理学以及分子对接技术分析苗药一支箭治疗肺炎的作用机制。方法:从TCMSP、TCM-ID、BATMAN-TCM、HERB中检索一支箭的活性成分,并结合中国知网、万方等数据库中相关文献获得一支箭活性成分。使用PubChem数据库和SwissTargetPrediction预测并获取有效成分靶点。肺炎的相关靶点则通过DisGeNET、OMIM、GeneCards数据库检索并收集。通过Venny2.1.0获得一支箭治疗肺炎的潜在靶点。通过Cytoscape3.9.1构建并分析“药物-成分-靶点”网络,将STRING数据库结合Cytoscape3.9.1软件构建蛋白互作(PPI) 网络,利用CytoNCA内置插件分析网络结构关系。利用DAVID数据库进行基因本体(GO)功能和京都基因与基因组百科全书(KEGG) 通路富集分析,将分析结果利用微生信平台可视化。并对主要活性成分及关键靶点进行分子对接验证。结果:获得一支箭主要活性成分为3-O-甲基槲皮素、瓶尔小草素、瓶尔小草醇、槲皮素、木犀草素和山柰酚。一支箭治疗肺炎的潜在靶点有144个,分析得到核心靶点为酪氨酸蛋白激酶(SRC)、表皮生长因子受体(EGFR)、蛋白激酶B1 (AKT1)、热休克蛋白90α 家族A 类成员1(HSP90AA1)。GO分析结果显示潜在靶点主要富集在细胞信号转导、细胞生长、调控凋亡、细胞组分基因产物、酶结合、蛋白激酶活性和三磷酸腺苷(ATP) 结合等方面。KEGG分析结果显示,潜在靶点主要富集于磷脂酰肌醇3-激酶-蛋白激酶B(PI3K-Akt)、白细胞介素-17(IL-17)、大鼠肉瘤蛋白(Ras) 和丝裂原活化蛋白激酶(MAPK) 等信号通路。分子对接显示SRC与槲皮素、3-O-甲基槲皮素、瓶尔小草素、木犀草素、山柰酚及EGFR、HSP90AA1与瓶尔小草素结合紧密,结合能均≤-8.0 kcal/mol。结论:一支箭主要通过3-O-甲基槲皮素、瓶尔小草素、瓶尔小草醇、槲皮素、木犀草素和山柰酚等活性成分,作用于SRC、EGFR、AKT1、HSP90AA1等靶点,调控PI3K-Akt、IL-17、Ras、MAPK等信号通路治疗肺炎。

    Abstract:

    Abstract:Objective:To analyze the mechanism of Miao medicine Yizhijian (Ophioglossum vulgatum L.) in the treatment of pneumonia based on network pharmacology and molecular docking technology. Methods: The active ingredients of Yizhijian were retrieved from Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform (TCMSP),Traditional Chinese Medicines Integrated Database (TCM-ID),the Bioinformatics Analysis Tool for Molecular mechANism of Traditional Chinese Medicine (BATMAN-TCM),and HERB databases,supplemented by literature search in China National Knowledge Infrastructure (CNKI), Wanfang Data Knowledge Service Platform (Wanfang),and other databases. The PubChem database and SwissTargetPrediction were employed to predict and identify targets of the active components. Pneumonia-related targets were retrieved from DisGeNET, Online Mendelian Inheritance in Man (OMIM),and the Human Gene Database (GeneCards). Potential therapeutic targets of Yizhijian for treating pneumonia were identified using Venny 2.1.0. A "drug-component-target" network was constructed and analyzed using Cytoscape 3.9.1. A protein-protein interaction (PPI) network was built using the Search Tool for the Retrieval of Interacting Genes/Proteins (STRING) database and visualized with Cytoscape 3.9.1,and network topology was analyzed using the CytoNCA plugin. Gene Ontology (GO) function and Kyoto Encyclopedia of Genes and Genomes( KEGG) pathway enrichment analyses were performed using the Database for Annotation,Visualization,and Integrated Discovery (DAVID),and the results were visualized using the Bioinformatics platform. Finally,molecular docking was performed to validate the interactions between key active components and core targets. Results:The key active components of Yizhijian were identified as 3-O-methylquercetin, ophioglonin, ophioglonol, quercetin, luteolin, and kaempferol. A total of 144 potential targets of Yizhijian for treating pneumonia were obtained, and the core targets were identified as tyrosine-protein kinase SRC (SRC),epidermal growth factor receptor (EGFR),protein kinase B1 (AKT1),and heat shock protein 90 alpha family class A member 1 (HSP90AA1). GO analysis showed that the potential targets were mainly enriched in cellular signal transduction, cell growth, apoptotic control, cellular component gene products, enzyme binding, protein kinase activity, and ATP binding. KEGG analysis revealed that the potential targets were mainly enriched in the phosphatidylinositol 3-kinase (PI3K)-protein kinase B (Akt), interleukin-17 (IL-17), rat sarcoma protein (Ras), and mitogen activated protein kinase (MAPK) signaling pathways. Molecular docking showed strong binding affinity of SRC with quercetin,3-O-methylquercetin,ophioglonin, luteolin, and kaempferol, and of EGFR, HSP90AA1 with ophioglonin, with binding energies all ≤ -8.0 kcal/mol. Conclusion: Yizhijian in the treatment of pneumonia mainly through its active components including 3-Omethylquercetin, ophioglonin, ophioglonol, quercetin, luteolin, and kaempferol, acting on targets such as SRC, EGFR,AKT1,and HSP90AA1,and regulating signaling pathways including PI3K-Akt,IL-17,Ras,and MAPK.

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刘泽宸,张宁,李玲.基于网络药理学和分子对接技术分析苗药一支箭治疗肺炎的作用机制[J].新中医,2026,58(15):98-109

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  • 在线发布日期: 2026-08-05
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