清眩润目饮治疗干眼症的网络药理学研究

Network Pharmacology Study of Qingxuan Runmu Decoction in the Treatment of Dry Eye Disease

摘要: 目的：应用网络药理学和分子对接方法深入研究清眩润目饮治疗干眼症(Dry Eye Disease, DED)的作用机制。方法：首先，利用TCMSP、UniProt数据库收集清眩润目饮的活性成分及相关靶点，通过Cytoscape 3.9.1软件进行可视化，检索GeneCards与OMIM数据库获取DED的相关靶点。然后，借助venny 2.1平台绘制韦恩图，利用STRING平台构建蛋白相互作用(PPI)网络，并用Cytoscape进行可视化分析。将靶点信息导入Metascape数据库，进行后续的GO功能和KEGG通路富集分析，通过微生信平台进行可视化。最后使用AutoDock进行分子对接。结果：共获得清眩润目饮活性成分204个，对应靶点574个，DED相关靶点2621个，得到294个交集靶点；网络分析的结果显示TNF、IL-6、TP53、JUN、STAT3和AKT1为清眩润目饮治疗DED的核心靶点，槲皮素、山柰酚、木犀草素、维生素和腺苷为关键活性成分。共富集得到827条GO条目，154条KEGG通路。分子对接结果表明2种核心活性成分与TP53和AKT1均有较好结合活性。结论：清眩润目饮可能通过槲皮素、山柰酚、木犀草素、维生素和腺苷等核心活性成分作用于TP53、AKT1等核心靶点治疗DED，为清眩润目饮治疗DED提供理论依据。

Abstract: Objective: To explore the mechanism of Qingxuan Runmu Decoction in the treatment of Dry Eye Disease (DED) by network pharmacology and molecular docking methods. Methods: Firstly, TCMSP and UniProt databases were used to collect the active ingredients and related targets of Qingxuan Runmu Decoction, and Cytoscape 3.9.1 software was used for visualization. GeneCards and OMIM databases were used to obtain the related targets of DED. Then, venny 2.1 platform was used to draw Venn diagram, STRING platform was used to construct protein-protein interaction (PPI) network, and Cytoscape was used for visual analysis. The target information was imported into the Metascape database for subsequent GO function and KEGG pathway enrichment analysis, which was visualized through the WeChat platform. Finally, AutoDock was used for molecular docking. Results: A total of 204 active ingredients of Qingxuan Runmu Decoction were obtained, with 574 corresponding targets, and 2621 DED related targets were obtained, with 294 intersection targets. The results of network analysis showed that TNF, IL-6, TP53, JUN, STAT3 and AKT1 were the core targets of Qingxuan Runmu Decoction in the treatment of DED, and quercetin, kaempferol, luteolin, vitamin and adenosine were the key active components. A total of 827 GO entries and 154 KEGG pathways were enriched. Molecular docking results showed that the two core active components had good binding activities with TP53 and AKT1. Conclusion: Qingxuan Runmu Decoction may treat DED by acting on the core targets such as TP53 and AKT1 through the core active components such as quercetin, kaempferol, luteolin, vitamin and adenosine, which provides a theoretical basis for the treatment of DED.