基于网络药理学和分子对接探讨参附汤防治新型冠状病毒肺炎(COVID-19)的活性成分及靶点

Study of Active Components and Potential Targets of Shenfu Decoction in the Treatment of COVID-19 Based on Network Pharmacology and Molecular Docking Method

目的:基于网络药理学和分子对接研究参附汤防治COVID-19的潜在成分和作用机制。方法:使用TCMSP数据库检索参附汤的主要化学成分和作用靶点。通过Cytoscape构建药物-疾病-靶点网络图;使用DAVID数据库和Cludterirofiler对药物与疾病相同靶蛋白进行GO功能富集分析和KEGG通路富集分析。使用Autodock Vina软件进行分子对接,选择最佳的结合靶点。结果:参附汤共筛选出51个潜在主要成分和相应靶点126个,其中23个靶点与COVID-19密切相关;靶点通路富集分析显示参附汤主要作用于癌症途径,单纯疱疹感染,甲型流感,乙型肝炎通路等;分子对接结果显示参附汤中的主要成分靛蓝二聚体(bisindigotin)与SARS-CoV-2的ACE2和3CL水解酶有较好的亲和作用。结论:参附汤可能主要通过调节机体免疫和炎症反应等对COVID-19发挥潜在的防治作用。

Objective: To explore the potential active ingredients and mechanism of action of Shenfu Decoction in the treatment of COVID-19 based on network pharmacology and molecular docking technology. Methods:The active ingredients and action targets of Shenfu decoction were searched by TCMSP database. Cytoscape was used to construct drug-disease-target network. The GO function enrichment and KEGG pathway analysis of the target protein were carried out by DAVID database cludterirofiler(clusterProfiler?). Molecular docking was performed with Autodock Vina to search the best targets. Results: A total of 51 main ingredients and 126 corresponding targets were screened from Shenfu decoction, while 23 targets were closely related to COVID-19. Enrichment analysis of target pathway showed that Shenfu decoction was mainly used for cancer, herpes simplex infection, Influenza A, hepatitis B pathway, etc. Molecular docking results showed that bisindigotin, which was the main ingredients in Shenfu decoction, had a good affinity with the ACE2 and 3 CL hydrolysis of COVID-19. Conclusions: Shenfu decoction may play a potential preventive and therapeutic role on COVID-19 by regulating the immune and inflammatory responses.