| 摘要: |
| 目的：通过网络药理学和分子对接技术，探讨黄芪-白花蛇舌草抗非小细胞肺癌（NSCLC）的潜在活性成分和作用机制。方法：利用TCMSP和Uniprot数据库获取黄芪-白花蛇舌草的主要活性成分及靶点基因；GeneCards、OMIM数据库获取NSCLC靶点基因；绘制韦恩图得到疾病和活性成分共同靶点；STRING数据库构建中药成分靶蛋白-疾病靶蛋白的蛋白质-蛋白质相互作用（PPI）网络；Cytoscape 3.9.1软件绘制成分-靶点网络图，通过网络拓扑分析筛选出关键靶点及成分；DAVID数据库及Bioinformatics平台进行基因本体（GO）功能和京都基因与基因组百科全书（KEGG）通路富集分析；PyMol软件和AotoDock软件绘制相应的分子对接图。结果：经筛选共得到653个黄芪-白花蛇舌草活性成分靶点和6178个疾病靶点，两者交集靶点154个。GO功能富集到747个生物过程、83个分子功能和150个细胞组分，KEGG通路富集分析得到167条信号通路。分子对接结果显示，PTGS1蛋白与活性成分槲皮素、山柰酚、芒柄花黄素均结合稳定。结论：黄芪-白花蛇舌草可能通过槲皮素、山柰酚、芒柄花黄素等成分，PTGS1、丝氨酸/苏氨酸蛋白激酶（AKT1）、白细胞介素-6（IL-6）等靶点，丝裂原激活的蛋白激酶（MAPK）、磷脂酰肌醇3 激酶-蛋白激酶 B（PI3K-Akt）等信号通路治疗NSCLC，初步预测了黄芪-白花蛇舌草对NSCLC的作用机制，为深入揭示其治疗NSCLC的分子机制提供了理论基础。 |
| 关键词: 非小细胞肺癌 黄芪 白花蛇舌草 网络药理学 分子对接 作用机制 |
| DOI： |
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| Mechanism of action of Astragalus membranaceus-Hedyotis diffusa in treatment of non-small cell lung cancer：A study based on network pharmacology and molecular docking |
| YAN Qin,LIU Dingding,LIU Wei |
| (Guizhou University of Traditional Chinese Medicine，Guiyang 550025，Guizhou，China;The Second Affiliated Hospital of Guizhou University of Traditional Chinese Medicine，Guiyang 550001，Guizhou，China) |
| Abstract: |
| Objective：To investigate the potential active components and mechanism of action of Astragalus membranaceus-Hedyotis diffusa in the treatment of non-small cell lung cancer (NSCLC) based on network pharmacology and molecular docking.Methods：TCMSP and Uniprot databases were used to obtain the main active components and target genes of Astragalus membranaceus-Hedyotis diffusa，and GeneCards and OMIM databases were used to obtain the target genes of NSCLC；Venn diagram was plotted to obtain the common targets of disease and active components；STRING database was used to construct a protein-protein interaction network of the target proteins of both the drug and the disease；Cytoscape 3.9.1 was used to construct a component-target network，and a network topology analysis was performed to screen for the key targets and components；DAVID database and Bioinformatics platform were used to perform gene ontology (GO) functional enrichment analysis and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analysis；PyMol software and AotoDock software were used to plot the corresponding molecular docking diagram.Results：The above screening obtained 653 targets for the active components of Astragalus membranaceus-Hedyotis diffusa and 6178 targets for the disease，with a total of 154 intersecting targets.The GO functional enrichment analysis obtained 747 biological processes，83 molecular functions，and 150 cell components，and the KEGG pathway enrichment analysis obtained 167 signaling pathways.Molecular docking showed that PTGS1 protein was stably bound to the active components quercetin，kaempferol，and formononetin.Conclusion：Astragalus membranaceus-Hedyotis diffusa may exert a therapeutic effect on NSCLC through the components such as quercetin，kaempferol，and formononetin，the targets such as PTGS1，AKT1，and IL-6，and the signaling pathways such as MAPK and PI3K-Akt，which preliminarily reveals the mechanism of action of Astragalus membranaceus-Hedyotis diffusa in the treatment of NSCLC and provides a theoretical basis for further clarifying its molecular mechanism in the treatment of NSCLC. |
| Key words: non-small cell lung cancer Astragalus membranaceus Hedyotis diffusa network pharmacology molecular docking mechanism of action |
