目的: 运用网络药理学及分子对接方法,探讨金莲花治疗慢性鼻窦炎的作用机制。方法: 通过中药系统药理学数据库与分析平台(Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform, TCMSP)等数据库,筛选金莲花中的活性成分及潜在靶点;利用GeneCards等数据库进行检索疾病相关靶点;构建化合物靶点-疾病韦恩图,得到药物靶点与疾病靶点间的交集靶点;运用Cytoscape3.9.1软件绘制药物-成分-靶点-疾病网络图;利用STRING数据库与Cytoscape构建蛋白质-蛋白质相互作用PPI网络图;使用R4.2.1软件clusterProfiler包进行基因本体(gene ontology, GO)功能和京都基因和基因组数据库(Kyoto Encyclopedia of Genes and Genomes, KEGG)的富集分析,并Cytoscape构建药物-成分-靶点-通路网络图;利用AutoDockTools对关键活性成分和核心靶点进行分子对接。结果: 通过数据库筛选得到金莲花14个活性成分,活性成分靶点507个,疾病相关靶点829个,获得160个共同靶点;其中槲皮素、金合欢素、β-谷甾醇、二氢槲皮素、木犀草素是金莲花治疗慢性鼻窦炎的核心成分;蛋白互作网络分析得到核心靶点可能通过信号转导因子和转录激活因子3(signal transducer and activator of transcription 3, STAT3)、肿瘤坏死因子(the tumor necrosis factor, TNF)、白介素-6(interleukin-6,IL-6)、TP53、AKT1、SRC等6个核心靶点;GO、KEGG富集分析发现,STAT3、TNF、IL-6等信号通路发挥抗炎作用;分子对接结果显示金莲花的核心成分与核心靶点具有良好的结合能力。结论: 推测金莲花中槲皮素、金合欢素、β-谷甾醇等有效成分可能调控STAT3、IL-6、TNF、TP53、AKT1、SRC等靶点来调控多条信号通路,减少炎症因子的分泌,调节炎症的发生发展,从而发挥治疗慢性鼻窦炎作用。
Objective: To explore the mechanism of Trollius chinensis Bunge in the treatment of chronic sinusitis by network pharmacology and molecular docking. Methods: Traditional Chinese medicine systems pharmacology database and analysis platform (TCMSP) and other databases were used to screen the active ingredients and potential targets in Trollius chinensis Bunge. GeneCards and other databases were used to search for disease-related targets; the compound target-disease Venn diagram was constructed, and the intersection target between drug target and disease target was obtained. Cytoscape 3.9.1 software was used to draw the drug-component-target-disease network diagram. The PPI network diagram of protein-protein interaction was constructed by STRING database and Cytoscape. R4.2.1 software clusterProfiler package was used to perform gene ontology (GO) function and kyoto encyclopedia of genes and genomes (KEGG) enrichment analysis, and Cytoscape was used to construct a drug-component-target-pathway network diagram. Molecular docking of key active ingredients and core targets was performed using AutoDockTools. Results: Through database screening, 14 active ingredients, 507 active ingredient targets, 829 disease-related targets and 160 common targets were obtained. Quercetin, acacetin, β-sitosterol, dihydroquercetin and luteolin were the core components of Trollius chinensis Bunge in the treatment of chronic sinusitis. Protein interaction network analysis showed that the core targets may be through signal transducer and activator of transcription 3 (STAT3), the tumor necrosis factor (TNF), interleukin-6 (IL-6), TP53, AKT1, SRC and other six core targets. GO and KEGG enrichment analysis showed that STAT3, TNF, IL-6 and other signaling pathways played an anti-inflammatory role. The results of molecular docking showed that the core components of Trollius chinensis had good binding ability with the core targets. Conclusion: Quercetin, acacetin, β-sitosterol and other active ingredients in Trollius chinensis Bunge may regulate STAT3, IL-6, TNF, TP53, AKT1, SRC and other targets to regulate multiple signaling pathways, reduce the secretion of inflammatory factors, regulate the occurrence and development of inflammation, so as to play a role in the treatment of chronic sinusitis.
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