通讯作者: 马科, duanjiyou0429@163.com

DOI：10.12201/bmr.202610.00065

Mechanism and Theoretical Discussion of Qingzao Jiufei Decoction in Treating Non-Small Cell Lung Cancer Based on Network Pharmacology and Molecular Docking Analysis

• 摘要：目的:通过网络药理学分析、结合分子对接技术,研究基于“清燥化积”理论指导下经典名方清燥救肺汤临床中治疗非小细胞肺癌（non-small cell lung cancer, NSCLC）的相关机制。方法：在TCMSP和HERB数据库中搜索得到清燥救肺汤中的活性成分并用Swiss Target Prediction预测各个活性成分对应的潜在作用靶点；从Gene Cards、OMIM、TTD等数据库获取NSCLC的疾病靶点；将两组靶点求交集，构建“方剂-成分-靶点”网络及蛋白质-蛋白质交互作用(Protein-Protein Interaction，PPI)网络，筛选出关键靶点；并采用DAVID数据库进行GO与KEGG通路富集分析；借助工具Auto Dock Vina进行关键活性成分与核心靶点的分子对接验证。结果:169个活性成分,1033个潜在靶点,1346个NSCLC疾病靶点，164个共同靶点；关键活性成分包括光甘草定、槲皮素、山奈酚、异鼠李素、β谷甾醇等；核心靶点主要有TP53、EGFR、STAT3、AKT1、SRC、BCL2；GO富集与细胞增殖与凋亡调控、血管生成、炎症反应等相关；KEGG通路主要富集在PI3K-Akt、MAPK、EGFR酪氨酸激酶抑制剂耐药及非小细胞肺癌等信号通路；分子对接显示关键成分与核心靶点（尤其是EGFR、AKT1）结合稳定。结论:清燥救肺汤可能通过“多成分-多靶点-多通路”协同调控PI3K-Akt等关键信号通路,从而抑制肿瘤细胞增殖、诱导凋亡、改善肿瘤微环境,最终发挥治疗NSCLC的作用。

  关键词： 清燥救肺汤；非小细胞肺癌；网络药理分析；分子对接验证；理论探讨; ; ; ; 

   

  Abstract: Objective: To investigate the relevant mechanisms of the classical formula Qingzao Jiufei Decoction in the treatment of non-small cell lung cancer (NSCLC) under the guidance of the “clearing dryness and resolving accumulation” theory through network pharmacology analysis combined with molecular docking technology. Methods: The active ingredients of Qingzao Jiufei Decoction were retrieved from the TCMSP and HERB databases, and their potential targets were predicted using Swiss Target Prediction. NSCLC disease targets were obtained from GeneCards, OMIM, TTD, and other databases. The intersection of the two target sets was taken to construct a “formula–ingredient–target” network and a protein-protein interaction (PPI) network, and key targets were screened. GO and KEGG pathway enrichment analyses were performed using the DAVID database. Molecular docking verification between key active ingredients and core targets was carried out using AutoDock Vina. Results: A total of 169 active ingredients, 1033 potential targets, 1346 NSCLC disease targets, and 164 common targets were identified. Key active ingredients included glabridin, quercetin, kaempferol, isorhamnetin, β-sitosterol, and others. Core targets mainly included TP53, EGFR, STAT3, AKT1, SRC, and BCL2. GO enrichment was associated with the regulation of cell proliferation and apoptosis, angiogenesis, inflammatory response, and related processes. KEGG pathways were mainly enriched in the PI3K-Akt, MAPK, EGFR tyrosine kinase inhibitor resistance, and non-small cell lung cancer signaling pathways. Molecular docking showed that the key ingredients bound stably to the core targets, especially EGFR and AKT1. Conclusion: Qingzao Jiufei Decoction may act through “multi-component, multi-target, multi-pathway” synergistic regulation of key signaling pathways such as PI3K-Akt, thereby inhibiting tumor cell proliferation, inducing apoptosis, improving the tumor microenvironment, and ultimately exerting therapeutic effects against NSCLC.

  Key words: Qingzao Jiufei Decoction; Non-Small Cell Lung Cancer; Network Pharmacology Analysis; Molecular Docking Verification; Theoretical Discussion

  提交时间：2026-10-28

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• 序号	提交日期	编号	操作
  1	2026-09-03	10.12201/bmr.202610.00065V1	下载

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