基于网络药理学及分子对接技术分析及香胃宁颗粒治疗胃溃疡作用机制
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R285.5

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吉林省中医药科技项目(2021029);吉林省卫生健康科技能力提升项目(2022LC086)


Analysis of the Mechanism of Action of Jixiang Weining Granules in the Treatment of Gastric Ulcer Based on Network Pharmacology and Molecular Docking Technology
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    摘要:

    目的:采用网络药理学及分子对接技术分析及香胃宁颗粒治疗胃溃疡的作用机制。方法:通过中 药系统药理学数据库与分析平台(TCMSP) 及文献检索,筛选及香胃宁颗粒活性成分和预测靶点,利用人类基 因数据库(GeneCards)、在线人类孟德尔遗传数据库(OMIM)、药物靶标数据库(TTD) 筛选出胃溃疡的相关 靶点;运用Cytoscape3.8.0软件构建中药复方调控网络图和蛋白质互作(PPI) 网络,基于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,并将重要活性成分与核心靶点进行 分子对接验证。结果:筛选出及香胃宁颗粒89个有效成分,872个药物靶点,5 865个疾病靶点,根据中药复 方调控网络图和PPI网络的拓扑学分析结果,筛选出肿瘤坏死因子(TNF)、表皮生长因子受体(EGFR)、丝裂 原活化蛋白激酶1(MAPK1)、肿瘤抑制蛋白53(TP53)、丝氨酸/苏氨酸蛋白激酶1(AKT1) 等关键靶点,槲 皮素、山药素Ⅲ、山奈酚、贝母素乙等核心成分。GO分析获得1 420个条目,主要涉及炎症反应、细胞对氧化 应激的反应、丝裂原活化蛋白激酶活性、氧化还原酶活性等;KEGG通路182条,主要涉及TNF、Janus激酶/信 号转导和转录激活因子(JAK/STAT)、磷脂酰肌醇3激酶-蛋白激酶B(PI3K-Akt) 等信号通路。分子对接显示 大多数关键靶点与核心成分对接结合能<-5.0 kcal/mol,表明有较强的亲和力。结论:及香胃宁颗粒可能通过 槲皮素、山药素Ⅲ、山奈酚、贝母素乙等成分作用于TNF、EGFR、MAPK1、TP53、AKT1等靶点,调控炎症 与免疫、细胞增殖与凋亡等信号通路治疗胃溃疡。

    Abstract:

    Abstract:Objective:To analyze the mechanism of action of Jixiang Weining Granules in the treatment of gastric ulcer (GU) based on network pharmacology and molecular docking technology. Methods: Active ingredients and predicted targets of Jixiang Weining Granules were screened through the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform (TCMSP) and literature retrieval. Related targets of GU were identified using the Human Gene Database (GeneCards), Online Mendelian Inheritance in Man (OMIM), and Therapeutic Target Database (TTD). Cytoscape 3.8.0 software was used to construct a Chinese medicine compound regulation network and a protein-protein interaction (PPI) network. Gene Ontology (GO) functional enrichment and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analyses were performed based on the Database for Annotation, Visualization, and Integrated Discovery (DAVID). Molecular docking validation was conducted between important active ingredients and core targets. Results:A total of 89 effective ingredients,872 drug targets, and 5 865 disease targets were screened from Jixiang Weining Granules. Based on the topological analysis of the Chinese medicine compound regulation network and PPI network,key targets such as tumor necrosis factor (TNF),epidermal growth factor receptor (EGFR),mitogen-activated protein kinase 1( MAPK1),tumor protein p53( TP53),and AKT serine/threonine-protein kinase 1( AKT1),as well as core ingredients including quercetin,batatasin Ⅲ,kaempferol, and peiminine, were identified. GO analysis yielded 1 420 entries, primarily involved in inflammatory response, cellular response to oxidative stress, mitogen-activated protein kinase activity, and oxidoreductase activity. KEGG analysis identified 182 pathways, mainly involving TNF, Janus kinase/signal transducer and activator of transcription (JAK/STAT), and phosphatidylinositol 3-kinase-protein kinase B (PI3K-Akt) signaling pathways. Molecular docking showed that the binding affinity between most key targets and core ingredients was<-5.0 kcal/mol, indicating strong binding affinity. Conclusion:Jixiang Weining Granules may exert therapeutic effects on GU by acting on targets such as TNF,EGFR,MAPK1,TP53,and AKT1 through ingredients including quercetin,batatasin Ⅲ, kaempferol, and peiminine, thereby regulating signaling pathways related to inflammation and immunity, cell proliferation and apoptosis.

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郭晓焕,王汉,冯士育,曲鲁君,邹文爽.基于网络药理学及分子对接技术分析及香胃宁颗粒治疗胃溃疡作用机制[J].新中医,2025,57(23):208-218

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  • 在线发布日期: 2025-12-12
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