基于网络药理学的麻杏苡甘汤治疗新型冠状病毒肺炎的潜在分子机制研究

Study on the Potential Molecular Mechanism of Maxing Yigan Decoction in the Treatment of Novel Coronavirus Pneumonia based on Network Pharmacology

目的:通过网络药理学的方法探讨麻杏苡甘汤治疗新型冠状病毒肺炎的潜在分子生物学机制。方法:从中药系统药理学分析平台(TCMSP)查询出麻杏苡甘汤中4味中药相关的化合物与作用靶点,并构建药物分子⁃靶点网络;通过genecards数据库筛选出新冠肺炎相关的靶标,利用STRING平台构建药物⁃疾病靶点交互网络;对核心靶点进行网络拓扑学分析,利用David数据库对核心靶点蛋白进行GO生物过程分析及KEGG通路富集分析,并构建麻杏苡甘汤活性成分、靶点、通络多维网络关系图。结果:以口服利用度(OB)≥30%、类药性(DL)≥0.18为筛选条件,总计得到76个活性成分,1159个药物潜在靶点。麻杏苡甘汤中的主要活性成分槲皮素、翠雀素、木犀草素、β⁃谷甾醇等可参与气道的炎症反应等过程。疾病数据库以“Novel Coronavirus Pneumonia”为检索条件共收集251个疾病靶点。根据(degree)值筛选出麻杏苡甘汤干预新型冠状病毒肺炎的核心靶标蛋白。对麻杏苡甘汤作用于新型冠状病毒肺炎的25靶点进行GO分析和KEGG分析,GO分析得到215个生物学过程、29个细胞组成和30个分子功能;KEGG分析包括HIF⁃1信号通路、TNF信号通路等87条通路。结论:本研究预测麻杏苡甘汤对治疗新型冠状病毒肺炎的作用机制,并为进一步深入揭示其作用机制及临床用药提供参考。

Objective:To explore the potential molecular biological mechanism of Maxing yigan decoction in the treatment of novel coronavirus pneumonia through network pharmacology.Methods:The four Chinese traditional medicine related compounds and their tar⁃gets in Maxing yigan decoction were queried from the TCMSP,and a drug molecule⁃target network was constructed.The GeneCards data⁃base was used to screen for novel coronavirus pneumonia related targets,the STRING platform was used to build a drug⁃disease target interaction network;Network topology analysis was carried out on the core targets.Using David database,the core target proteins were analyzed by GO biological process analysis and KEGG pathway enrichment analysis and the multi⁃dimensional network diagram of active components,targets and pathways of Maxing yigan decoction was constructed.Results:Using oral availability(OB)≥30%and drug⁃like(DL)≥0.18 as the screening conditions,a total of 76 active ingredients and 1159 potential drug targets were obtained.Quercetin,del⁃phinidin,luteolin and sitosterol,the main active ingredients in Maxing yigan decoction,were involved in the airway inflammation.A total of 251 disease targets were collected from the disease database under the search criteria“Novel Coronavirus Pneumonia”.According to the(degree)value,the core target proteins of Maxing yigan decoction were screened for the intervention of novel coronavirus pneumoni⁃a.GO analysis and KEGG analysis were carried out on the 25 targets of Maxing yigan decoction acting on novel coronavirus pneumonia,215 biological processes,29 cell compositions and 30 molecular functions were obtained by GO analysis.KEGG analysis included 87 pathways,such as HIF⁃1 signaling pathway and TNF signaling pathway.Conclusion:This study predicts the mechanism of Maxing yigan decoction in the treatment of novel coronavirus pneumonia,and provides references for further revealing its mechanism of action and clinical use.