基于网络药理学和分子对接技术分析南芪清幽方治疗幽门螺杆菌感染作用机制
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R285

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清远市科技计划项目(2021DZX017)


Analysis of Mechanism of Nanqi Qingyou Prescription in Treating Helicobacter pylori Infection Based on Network Pharmacology and Molecular Docking Technology
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    摘要:

    目的:基于网络药理学、分子对接技术分析南芪清幽方治疗幽门螺杆菌(Hp) 感染可能的作用机 制。方法:利用中药系统药理学数据库与分析平台(TCMSP)、文献检索及SwissADME工具筛选南芪清幽方的 活性成分,利用SwissTargetPrediction、TCMSP数据库检索活性成分的作用靶点,通过GeneCards、OMIM数据 库检索Hp感染的相关靶点。利用微生信网站筛选出活性成分作用靶点与疾病靶点的交集靶点。采用Cytoscape 3.10.2 软件构建药物-成分-靶点网络图,筛选出核心活性成分。利用STRING 数据库构建蛋白质相互作 用(PPI) 网络,筛选出核心靶点。在DAVID数据库中进行交集靶点的基因本体(GO) 功能富集分析和京都基 因与基因组百科全书(KEGG) 通路富集分析。通过分子对接预测活性成分与核心靶点的结合活性。结果: 筛选出59种南芪清幽方活性成分,其中核心成分为环桑色烯、木犀草素、槲皮素、山柰酚。活性成分的作用 靶点与疾病靶点交集后得到269个潜在作用靶点,核心靶点为甘油醛-3-磷酸脱氢酶(GAPDH)、丝氨酸/苏氨 酸蛋白激酶1(AKT1)、白细胞介素(IL) -6、肿瘤坏死因子(TNF) 及表皮生长因子受体(EGFR)。GO功能 富集分析的生物过程主要富集在胰岛素样生长因子受体、血小板衍生生长因子受体β、血管内皮生长因子、胰 岛素受体等信号通路。根据KEGG通路富集分析结果,共涉及176条信号通路,与磷脂酰肌醇-3-激酶(PI3K) -AKT、低氧诱导因子-1(HIF-1)、丝裂原活化蛋白激酶(MAPK) 等信号通路密切相关。分子对接结果显示 核心成分与核心靶点有良好的对接活性。结论:南芪清幽方可能通过环桑色烯、木犀草素、槲皮素、山柰酚等 活性成分,作用于GAPDH、AKT1、IL-6、TNF、EGFR等靶点,调控PI3K-AKT、HIF-1、MAPK等信号通路 治疗Hp感染。

    Abstract:

    Abstract:Objective:To analysis the potential mechanism of Nanqi Qingyou Prescription in treating Helicobacter pylori( Hp) infection using network pharmacology and molecular docking technology. Methods:The active components of Nanqi Qingyou Prescription were screened using the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform (TCMSP), literature retrieval, and SwissADME. The targets of these active components were collected via SwissTargetPrediction and TCMSP. Relevant targets of Hp infection were retrieved from the GeneCards and OMIM databases. The overlapping targets between the action targets of active ingredients and disease targets were screened out using the MicroBioinformatics website. The Cytoscape 3.10.2 software was used to construct a "medicinecomponent- potential target" network and the core active components were screened out. The STRING database was employed to build a protein-protein interaction (PPI) network and the core targets were screened out. The DAVID database was used for Gene Ontology (GO) functional enrichment analysis and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analysis of intersecting targets. Molecular docking was performed to predict the affinity between active components and core targets. Results:A total of 59 active components were identified in Nanqi Qingyou Prescription, with the core components being cyclomorusin, luteolin, quercetin, and kaempferol. After intersecting the targets of the active components with disease-related targets, 269 potential therapeutic targets were obtained. The core targets were glyceraldehyde-3-phosphate dehydrogenase (GAPDH),AKT serine/threonine protein kinase 1 (AKT1) , interleukin-6 (IL-6) , tumor necrosis factor (TNF) , and epidermal growth factor receptor (EGFR). The biological processes enriched in the GO functional enrichment analysis mainly included the insulin-like growth factor receptor signaling pathway, platelet-derived growth factor receptor β signaling pathway, vascular endothelial growth factor signaling pathway, and insulin receptor signaling pathway. According to the KEGG pathway enrichment analysis results,a total of 176 signaling pathways were involved,which were closely related to the PI3K-AKT signaling pathway, HIF-1 signaling pathway, and mitogen-activated protein kinase (MAPK) signaling pathway. Molecular docking showed that the core components had good binding affinity with potential targets. Conclusion: Nanqi Qingyou Prescription may mediate the Hp infection process through active components such as cyclomorusin,luteolin,quercetin,and kaempferol,acting on targets including GAPDH,AKT1,IL-6,TNF,and EGFR. Its mechanism is associated with signaling pathways like the PI3K-Akt signaling pathway, HIF-1 signaling pathway,and MAPK signaling pathway.

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俞珍,冯祥兴.基于网络药理学和分子对接技术分析南芪清幽方治疗幽门螺杆菌感染作用机制[J].新中医,2026,58(1):204-213

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  • 在线发布日期: 2026-01-12
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