基于网络药理学研究二妙方治疗新型冠状病毒肺炎的潜在作用机制

Research on the Pharmacological Targets and Mechanisms of Ermiao Fang Based on Network Pharmacology in the Treatment of COVID-19

目的基于网络药理学初步探索二妙方治疗新型冠状病毒肺炎的潜在作用机制。方法借助TCMSP、SwissTargetPrediction和GeneCards数据库检索黄柏、苍术的化学成分并预测二妙方治疗新型冠状病毒肺炎(COVID-19)的靶点;通过DAVID数据库进行GO和KEGG富集分析,预测成分-靶点的生物学过程及作用通路,并采用Cytoscape软件、OmicShare Tools平台做数据可视化处理。利用AutoDockTools将二妙方活性成分与ACE2受体和3CLpro对接,研究其结合模式。结果二妙方中46个活性成分,主要通过调节39个关键靶点参与COVID-19的治疗,共涉及45个生物过程,8个细胞成分,16个分子功能以及98条通路。分子对接结果表明,二妙方活性成分与ACE2和3CLpro具有良好的结合能力。经KEGG Mapper Pathway分析,二妙方治疗COVID-19的作用机制主要与TNF信号通路和ErbB信号通路相关。结论二妙方所含的活性成分可能通过调控TNF、ErbB等信号通路来减轻过度炎症与免疫反应、抗病毒、调控细胞凋亡、抑制肺间质纤维化,减轻肺损伤,从而达到治疗COVID-19的目的。

Objective To explore the potential mechanism of Ermiao Fang against COVID-19 using the network pharmacology method.Methods Using TCMSP,SwissTargetPrediction and GeneCards databases to screen the active components of Huangbo and Cangzhu,and predict the targets information of Ermiao Fang and COVID-19.GO and KEGG analyses are conducted through the DAVID database to predict the biological processes.Cytoscape software and OmicShareTools platforms are used for data visualization processing.The key components of Ermiao Fang are docked with ACE2 receptor and 3CLpro by AutoDockTools to research their binding mode.Results A total of 46 predominant targets of Ermiao Fang against COVID-19 are obtained,and are mainly involved in the treatment of COVID-19 by regulating 39 key targets,for a total of 45 biological processes,8 cellular components,16 molecular functions and 98 pathways.Molecular docking results show that the active components of Ermiao Fang have a good binding ability with ACE2 and 3CLpro.According to the KEGG Mapper Pathway analysis,the mechanism of Ermiao Fang against COVID-19 is mainly related to the TNF and ErbB signaling pathways.Conclusion The active ingredients of Ermiao Fang may regulate the TNF and ErbB signaling pathways to reduce excessive inflammatory and immune responses,improve antivirus properties,regulate cell apoptosis,inhibit pulmonary fibrosis,and reduce lung injury to treat COVID-19.