基于网络药理学与分子对接技术分析化痰止咳合剂治疗慢性阻塞性肺疾病的作用机制
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R285

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浙江省中医药科技项目-青年人才支持计划(2025ZR227);丽水市科技计划项目(2023GYX22)


Analysis of the Mechanism of Action of Huatan Zhike Mixture in the Treatment of Chronic Obstructive Pulmonary Disease Based on Network Pharmacology and Mo⁃ lecular Docking Techniques
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    目的:运用网络药理学及分子对接技术,分析浙江中医药大学附属丽水中医院院内制剂化痰止咳合剂治疗慢性阻塞性肺疾病(COPD) 的潜在作用机制。方法:通过BATMAN-TCM2.0数据库筛选化痰止咳合剂的活性成分及作用靶点;从HPO、GeDiPNet、MalaCards、OMIM数据库获取COPD相关靶点。取交集得到潜在治疗靶点后,利用STRING数据库和R软件构建蛋白互作(PPI) 网络并筛选核心靶点。采用clusterProfiler软件包进行基因本体(GO) 功能与京都基因与基因组百科全书(KEGG) 通路富集分析。通过AutoDock Vina软件对主要活性成分与核心靶点进行分子对接验证。结果:共获得化痰止咳合剂活性成分211个,作用靶点1 284个,COPD疾病靶点328个,潜在治疗靶点62个。筛选出主要活性成分为木犀草素、汉黄芩素、β-熊果酸、芹菜素、槲皮素、白藜芦醇、β-谷甾醇等。PPI网络分析筛选出核心靶点为肿瘤坏死因子(TNF)、白细胞介素-6(IL-6)、肿瘤蛋白p53(TP53)。GO分析主要涉及炎症反应、对缺氧的应答、细胞凋亡过程调控等生物过程。KEGG分析主要富集于白细胞介素-17(IL-17)、TNF、低氧诱导因子-1(HIF-1) 等信号通路。分子对接结果表明,主要活性成分木犀草素、汉黄芩素与核心靶点TNF具有较强的结合活性。结论:化痰止咳合剂可能通过木犀草素、汉黄芩素等活性成分,作用于TNF、IL-6、TP53等核心靶点,调控IL-17、TNF、HIF-1等信号通路,抑制炎症、缓解缺氧及调控细胞凋亡,发挥治疗COPD的作用。

    Abstract:

    Abstract: Objective: To analyze the potential mechanism of action of Huatan Zhike Mixture, a hospital preparation of Lishui Traditional Chinese Medicine Hospital Affiliated to Zhejiang Chinese Medical University,in the treatment of chronic obstructive pulmonary disease (COPD) using network pharmacology and molecular docking techniques. Methods: The active ingredients and action targets of Huatan Zhike Mixture were screened using the BATMAN-TCM2.0 database. COPD-related targets were obtained from the HPO,GeDiPNet,MalaCards,and OMIM databases. After intersecting the targets to obtain potential therapeutic targets, a protein-protein interaction (PPI) network was constructed using the STRING database and R software to identify core targets. Gene Ontology (GO) functional enrichment analysis and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analysis were performed using the clusterProfiler package. Molecular docking of key active ingredients with core targets was validated using AutoDock Vina software. Results:A total of 211 active ingredients,1 284 action targets,328 COPDrelated targets,and 62 potential therapeutic targets were identified. Key active ingredients included luteolin,wogonin, β-ursolic acid, apigenin, quercetin, resveratrol, and β-sitosterol. PPI network analysis identified tumor necrosis factor (TNF), interleukin-6 (IL-6), and tumor protein P53 (TP53) as core targets. GO analysis mainly involved biological processes such as inflammatory response, hypoxia response, and regulation of apoptotic processes. KEGG analysis showed that the targets were primarily enriched in pathways including interleukin-17 (IL-17), TNF, and hypoxia-inducible factor-1 (HIF-1) signaling pathways. Molecular docking results indicated that the main active ingredients, luteolin and wogonin, exhibited strong binding affinity with the core target TNF. Conclusion: Huatan Zhike Mixture may act on core targets such as TNF,IL-6,and TP53 through active ingredients including luteolin and wogonin, regulating signaling pathways such as IL-17, TNF, and HIF-1, thereby inhibiting inflammation, alleviating hypoxia,and modulating apoptosis to exert its therapeutic effects in COPD.

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黄晖,刘忠达,孙涛,杨晓明,叶文倩.基于网络药理学与分子对接技术分析化痰止咳合剂治疗慢性阻塞性肺疾病的作用机制[J].新中医,2026,58(15):110-119

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  • 在线发布日期: 2026-08-05
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