基于数据挖掘与网络药理学分析中医药治疗低氧性肺动脉高压的用药规律及作用机制
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R544.1

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广州市科技计划项目(2023A03J0226);“双一流”与高水平大学学科协同创新团队重点项目(2021xk27)


Analysis of Medication Patterns and Mechanisms of Chinese Medicine for Hypoxic Pulmonary Hypertension Based on Data Mining and Network Pharmacology
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    摘要:

    目的:通过数据挖掘分析中医药治疗低氧性肺动脉高压(HPH) 的用药规律并获取药物核心组合, 利用网络药理学和分子对接技术探讨其作用机制。方法:筛选中国生物医学文献数据库、中国知网、万方资源 数据库和维普期刊数据库从建库至2024 年2 月29 日发表的中医药治疗HPH 文献,运用中医传承辅助平台 (V2.5) 软件分析用药规律并获取药物核心组合。运用TCMSP数据库筛选核心药物活性成分并获得其作用靶 点,HPH的作用靶点来源于GeneCards、OMIM和Pubchem数据库,应用Cytoscape软件和STRING数据库构建 核心网络及蛋白互作网络图,开展基因本体(GO) 富集分析以及京都基因和基因组百科全书(KEGG) 富集分 析。最后,利用分子对接技术验证核心药物活性成分与核心靶点的作用亲和力。结果:最终纳入153首处方, 共涵盖131味中药,确定“丹参-黄芪-川芎”为重要核心药物组合,有效活性成分共92种,主要活性成分为 木犀草素、丹参酮ⅡA、槲皮素、山奈酚和异鼠李素,与HPH共同靶点190个,关键靶点为TP53、STATA3、 AKT1和HSP90AA1。GO富集分析提示,核心药物组合在薄膜筏等部位通过DNA结合转录因子结合等分子功能 以及氧化应激等生物过程发挥作用。KEGG通路富集分析表明主要的作用机制通路包括PI3K-Akt、MAPK、 TNF和IL-17等信号通路。分子对接结果显示核心药物关键活性成分与核心靶点有强烈的结合活性。结论:中 医药治疗HPH的核心药物组合“川芎-黄芪-丹参”通过多成分、多靶点和多通路共同干预HPH。

    Abstract:

    Abstract: Objective: To analyze the medication patterns of Chinese medicine for hypoxic pulmonary hypertension(HPH)using data mining and to identify core Chinese medicine combinations. Additionally,to explore the mechanisms of action using network pharmacology and molecular docking techniques. Methods:Literature on Chinese medicine treatment of HPH published in the China Biology Medicine disc (CBM), China National Knowledge Infrastructure(CNKI),Wanfang Data,and VIP Journal Database from the inception of these databases to February 29, 2024, was screened. The Traditional Chinese Medicine Inheritance Assistant Platform(V2.5)software was used to analyze medication patterns and identify core Chinese medicine combinations. The TCMSP database was used to screen active components of core Chinese medicine and their targets. Targets for HPH were obtained from GeneCards,OMIM, and PubChem databases. Cytoscape software and the STRING database were used to construct core networks and proteinprotein interaction networks. Gene Ontology(GO)and Kyoto Encyclopedia of Genes and Genomes(KEGG)enrichment analyses were conducted. Finally,molecular docking techniques were used to verify the binding affinity between active components of core Chinese medicine and core targets. Results:A total of 153 prescriptions were included,covering 131 Chinese medicine herbs. The core Chinese medicine combination identified was "Salviae Miltiorrhizae Radix et Rhizoma, Astragali Radix, and Chuanxiong Rhizoma". There were 92 active components identified, with the main active components being luteolin,tanshinone ⅡA,quercetin,kaempferol,and isorhamnetin. There were 190 common targets between the core Chinese medicine and HPH,with key targets being TP53,STAT3,AKT1,and HSP90AA1. The GO enrichment analysis suggested that the core Chinese medicine combination acts through molecular functions such as DNA-binding transcription factor binding in membrane rafts and biological processes such as oxidative stress. The KEGG pathway enrichment analysis indicated that the main mechanisms of action include the PI3K-Akt,MAPK, TNF, and IL-17 signaling pathways. Molecular docking results showed strong binding activity between key active components of core Chinese medicine and core targets. Conclusion: The core Chinese medicine combination "Chuanxiong Rhizoma,Astragali Radix,and Salviae Miltiorrhizae Radix et Rhizoma" in Chinese medicine treatment of HPH acts through multiple components,targets,and pathways to intervene in HPH.

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李海鹏,周游,伍绍星,许俊浩,许银姬.基于数据挖掘与网络药理学分析中医药治疗低氧性肺动脉高压的用药规律及作用机制[J].新中医,2025,57(21):1-10

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  • 在线发布日期: 2025-11-11
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