基于网络药理学及分子对接技术分析失笑散治疗消化性溃疡作用机制
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R285.1

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Analysis of Mechanism of Shixiao Powder in Treating Peptic Ulcer Based on Network Pharmacology and Molecular Docking Technology
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    摘要:

    目的:通过网络药理学和分子对接技术分析失笑散治疗消化性溃疡作用机制。方法:检索 TCMSP、HERB、SwissTargetPrediction等数据库获取失笑散的化学成分及作用靶点;检索DrugBank、GeneCard、 OMIM等数据库获取消化性溃疡疾病对应的靶点;通过韦恩图得到两者共同作用靶点,并构建蛋白质相互作 用(PPI) 网络图,通过Metascape数据库对潜在靶点进行KEGG信号通路富集分析和GO功能富集分析,借助 AutoDockTools进行可视化处理以及分子对接验证。结果:①筛选得到失笑散化学成分26个,对应靶点459个, 疾病靶点1 005个,潜在作用靶点127个,GO与KEGG富集分析得到1 831个条目,182条信号通路,可能涉及 磷代谢过程的正调控、受体复合体和蛋白激酶活性等多个生物进程,以及MAPK信号通路、PI3K-Akt信号通 路和TNF信号通路等多条信号通路;②分子对接结果显示,槲皮素、山奈酚、异佛尔酮、生育酚醌、坡模醇酸 等核心成分与核心靶点TNF、IL6、AKT1、IL1B、PTGS2对接良好。结论:失笑散可通过多个靶点、多条通路 来缓解炎症反应,对消化性溃疡具有潜在的治疗作用。

    Abstract:

    Abstract: Objective: To analyze the mechanism of Shixiao Powder in treating peptic ulcer using network pharmacology and molecular docking technology. Methods:Chemical components and targets of Shixiao Powder were retrieved from TCMSP,HERB,and SwissTargetPrediction databases. Peptic ulcer-related targets were collected from DrugBank, GeneCards, and OMIM. Common targets were identified via Venn diagram, and a protein-protein interaction (PPI) network was constructed. KEGG pathway and GO functional enrichment analyses were performed via Metascape. Molecular docking validation was conducted with AutoDockTools. Results:(1) A total of 26 chemical components,459 therapeutic targets,1 005 disease targets,and 127 potential targets were identified. GO and KEGG enrichment analyses revealed 1 831 entries and 182 singaling pathways,involving biological processes such as positive regulation of phosphorus metabolic processes, receptor complexes, and protein kinase activity, as well as MAPK, PI3K-Akt, and TNF signaling pathways. (2) Molecular docking demonstrated strong binding between core components (quercetin,kaempferol,isophorone,tocopheryl quinone and pomolic acid) and key targets (TNF,IL6, AKT1,IL1B,PTGS2). Conclusion:Shixiao Powder exerts potential therapeutic effects on peptic ulcer by alleviating inflammatory responses through multi-target and multi-pathway mechanisms.

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钟国柱,丘振文,饶秋红.基于网络药理学及分子对接技术分析失笑散治疗消化性溃疡作用机制[J].新中医,2025,57(11):32-38

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  • 在线发布日期: 2025-06-13
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