基于网络药理学探究浙贝清肺止咳合剂治疗上呼吸道感染的作用机制

Exploring the Mechanism of Zhebei Qingfei Zhike Mixture for Treating Upper Respiratory Tract Infections Based on Network Pharmacology

摘要: 目的：利用网络药理学及分子对接技术探讨浙贝清肺止咳合剂(ZQZM)治疗上呼吸道感染疾病的作用机制。方法：利用TCMSP数据库筛选ZQZM的药物活性成分，并通过Swiss Target Prediction工具进行靶点预测，利用OMIM和GeneCards数据库收集与上呼吸道感染相关的靶点信息，使用Venny在线平台获取活性成分与疾病共有靶点，并运用String数据库获取潜在核心靶点PPI，根据度值选取排名前4的靶点作为核心靶点。使用Metascape进行GO富集分析和KEGG富集分析，选取排名前20的通路作为核心通路。通过Cytoscape软件构建药物–成分–靶点网络，并根据度值排序选取前3的成分作为核心成分。利用CB-Dock在线工具对确定的核心靶点与核心成分进行分子对接实验，并使用PyMOL软件对分子对接的结果进行可视化处理。结果与结论：共获得206个ZQZM的活性成分，关键成分有柚皮素等；潜在核心靶点34个，关键靶点涉及ALB等。富集到571个GO功能条目，KEGG通路富集条目47个，分子对接显示活性成分与核心靶点能够较好地结合，提示ZQZM可能通过柚皮素等成分作用于ALB等靶点治疗上呼吸道感染。

Abstract: Objective: To explore the mechanism of Zhebei Qingfei Zhike Mixture (ZQZM) in the treatment of upper respiratory tract infections using network pharmacology and molecular docking techniques. Methods: The active ingredients of ZQZM were screened using the TCMSP database, and their targets were predicted via the Swiss Target Prediction tool. Target information related to upper respiratory tract infections was collected from the OMIM and GeneCards databases. The common targets between active ingredients and the disease were obtained using the Venny online platform, and the PPI (Protein-Protein Interaction) of potential core targets was acquired through the String database. The top 4 targets based on degree values were selected as core targets. GO enrichment analysis and KEGG enrichment analysis were performed using Metascape, with the top 20 pathways chosen as core pathways. The drug-ingredient-target network was constructed using Cytoscape software, and the top 3 ingredients based on degree ranking were selected as core ingredients. Molecular docking experiments between the identified core targets and core ingredients were conducted using the CB-Dock online tool, and the results were visualized with PyMOL software. Results and Conclusion: A total of 206 active ingredients of ZQZM were obtained, with key ingredients including naringenin. There were 34 potential core targets, with key targets involving ALB and others. A total of 571 GO functional enrichment terms and 47 KEGG pathway enrichment terms were enriched. Molecular docking showed that active ingredients could bind well to core targets, suggesting that ZQZM may treat upper respiratory tract infections through ingredients such as naringenin acting on targets like ALB.