基于网络药理学和分子对接探讨黄连解毒汤治疗真菌性角膜炎的作用机制

Exploration on the Mechanism of Huanglian Jiedu Decoction in Treating Fungal Keratitis Based on Network Pharmacology and Molecular Docking

摘要: 目的：应用网络药理学和分子对接方法深入研究黄连解毒汤治疗真菌性角膜炎(Fungal keratitis, FK)的作用机制。方法：首先，利用TCMSP、UniProt数据库收集黄连解毒汤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FK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：共获得黄连解毒汤活性成分66个，对应靶点247个，FK相关靶点1141个，得到66个交集靶点；网络分析的结果显示TNF、IL6、TP53、IL1B、CXCL8和CCL2为黄连解毒汤治疗FK的核心靶点，槲皮素、山柰酚、汉黄岑素、黄岑素、β-谷甾醇和刺槐素为关键活性成分。共富集得到720条GO条目，119条KEGG通路。分子对接结果表明六种核心活性成分与TNF和IL6均有较好结合活性。结论：黄连解毒汤可能通过槲皮素、山柰酚、汉黄岑素、黄岑素、β-谷甾醇和刺槐素等核心活性成分作用于TNF、IL6等核心靶点治疗FK，为黄连解毒汤治疗FK提供理论依据。

Abstract: Objective: To investigate the therapeutic mechanism of Huanglian Jiedu Decoction against fungal keratitis (FK) using network pharmacology and molecular docking. Methods: First, the active ingredients and related targets of Huanglian Jiedu Decoction were collected using TCMSP and UniProt databases. Visualization was performed using Cytoscape 3.9.1, while GeneCards and OMIM databases were searched to obtain FK-related targets. Then, Venn diagrams were generated using the Venny 2.1 platform. Protein-protein interaction (PPI) networks were constructed using the STRING platform, and analysis networks were built using Cytoscape. The Metascape database was utilized for GO functional enrichment analysis and KEGG pathway enrichment analysis, with visualization performed through bioinformatics platforms. Finally, molecular docking was carried out using AutoDock. Results: A total of 66 active components were obtained from Huanglian Jiedu Decoction, corresponding to 247 target proteins, and obtained 1141 FK-related target proteins. Among them, 66 intersecting targets were identified through network analysis. The results of the network analysis revealed that TNF, IL6, TP53, IL1B, CXCL8, and CCL2 are the core targets for treating FK with Huanglian Jiedu decoction. quercetin, kaempferol, wogonin, baicalein, beta-sitosterol and acacetin were identified as key active components. Additionally, a total of 720 GO terms and 119 KEGG pathways were enriched. Molecular docking results demonstrated favorable binding activities between the core active components and key targets. Conclusion: Huanglian Jiedu Decoction may provide a theoretical basis for the treatment of FK by acting on key active components such as quercetin, kaempferol, wogonin, baicalein, beta-sitosterol and acacetin to target key factors like TNF and IL6.