基于网络药理学和分子对接研究穿心莲治疗慢性阻塞性肺疾病的作用机理-国际医药研究前沿-CSCIED科技核心评价数据库-手机版

基于网络药理学和分子对接研究穿心莲治疗慢性阻塞性肺疾病的作用机理

Study on the mechanism of the treatment of chronic obstructive pulmonary disease by Andrographis paniculata pill based on network pharmacology and molecular docking

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DOI	10.12208/j.imrf.20260004
刊名	国际医药研究前沿 International Medical Research Frontier
年，卷(期)	2026, 10(1)
作者	陈也诺, 黄勇, 李悦, 刘建强, 潘莹, 王煜升, 周炎龙,
作者单位	广东医科大学药学院，东莞市药物设计与制剂技术重点实验室广东东莞
摘要	目的利用网络药理学及分子对接技术探索穿心莲治疗慢性阻塞性肺疾病的作用机制。方法从中药系统药理学数据库和分析平台（Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform, TCMSP）中筛出穿心莲活性成分和作用靶点；运用OMIM（Online Mendelian Inheritance in Man）、Gene Cards等数据库收集COPD疾病靶点。通过Uniprot数据库查询靶点对应的基因，采用ClusterProfiler R软件、String数据库构建PPI网络、GO与KEGG富集分析，使用Cytoscape软件构建中药-化合物-靶点网络图、靶点-富集通路网络图以筛选出核心化合物、靶点以及通路，最后利用Autodock Vina软件对核心靶点和化合物进行分子对接。结果穿心莲治疗COPD的活性成分23个、靶点67个，核心靶点包括TP53、AKT1、TNF、IL6等；GO功能富集以生物过程为主，包括脂多糖反应、细菌起源分子、金属离子反应等；KEGG通路分析得到148条信号通路，剔除无关通路后，核心富集通路以炎症免疫相关通路为主，包括PI3K−Akt信号通路、AGE−RAGE信号通路、IL−17信号通路、p53信号通路等；分子对接显示穿心莲化合物与IL-6、TNF具有较好的结合活性。结论穿心莲可能通过汉黄芩素、穿心莲素、槲皮素四甲基醚等多种活性成分，调控AKT1、IL6、TNF、TP53等核心靶点，介导PI3K−Akt、AGE−RAGE、IL−17等炎症免疫相关信号通路，发挥抗炎、抑制氧化应激等作用，从而实现对COPD的治疗效果，其作用机制体现了中医药多成分、多靶点、多通路的特点。本研究首次通过网络药理学与分子对接预测了穿心莲治疗COPD的多靶点协同机制，为后续实验验证与药物开发提供了理论依据。
Abstract	Objective To explore the mechanism of action of Andrographis paniculata Pill (CP) in treating chronic obstructive pulmonary disease (COPD) using network pharmacology and molecular docking techniques. Methods Active components and target sites of Andrographis paniculata were screened from the Traditional Chinese Medicine Systematic Pharmacology Database (TCMSP). COPD disease targets were collected from databases such as OMIM(Online Mendelian Inheritance in Man) and Gene Cards. Corresponding genes were queried through the Uniprot database. Protein-protein interaction (PPI) networks were constructed using ClusterProfiler R software and String database, followed by GO and KEGG enrichment analyses. Cytoscape software was employed to construct herbal medicine-compound-target networks and target-enriched pathway networks to screen core compounds, targets, and pathways. Finally, molecular docking of core targets and compounds was performed using Autodock Vina software. Results The active components of Andrographis paniculata pills (Chuanxinlian Wan) in the treatment of COPD include 23 active ingredients and 67 targets, with core targets including TP53, AKT1, TNF, IL6, etc. GO functional enrichment primarily focuses on biological processes, such as lipopolysaccharide response, bacterial origin molecules, and metal ion response. KEGG pathway analysis identified 148 signaling pathways. After excluding irrelevant pathways, the core enriched pathways are predominantly inflammation and immunity-related, including the PI3K-Akt signaling pathway, AGE-RAGE signaling pathway, IL-17 signaling pathway, and p53 signaling pathway. Molecular docking revealed that Andrographis compounds exhibit favorable binding activity with IL-6 and TNF. Conclusion Andrographis paniculata pills may exert therapeutic effects on COPD through multiple active components, such as baicalin, Andrographenin, and quercetin tetramethyl ether, by regulating core targets like AKT1, IL6, TNF, and TP53, thereby mediating inflammation and immunity-related signaling pathways such as PI3K-Akt, AGE-RAGE, and IL-17, and exerting anti-inflammatory and oxidative stress-inhibiting effects. This mechanism reflects the characteristics of traditional Chinese medicine, which involves multiple components, targets, and pathways.
关键词	穿心莲；慢性阻塞性肺疾病；网络药理学；分子对接
KeyWord	Andrographis paniculata pill; Chronic Obstructive Pulmonary Disease (COPD); Network pharmacology; Molecular docking
基金项目
页码	13-23

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陈也诺, 黄勇, 李悦, 刘建强, 潘莹, 王煜升, 周炎龙. 基于网络药理学和分子对接研究穿心莲治疗慢性阻塞性肺疾病的作用机理 [J]. 国际医药研究前沿. 2026; 10; (1). 13 - 23.

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