基于网络药理学的宣白清肺解毒汤治疗新型冠状病毒肺炎作用机制研究与初证

目的： 基于网络药理学的方法探讨宣白清肺解毒汤治疗新型冠状病毒肺炎（COVID 19）的药效作用机制。方法： 利用TCMSP数据库查询13 味中药活性化合物及对应的靶标信息，通过Uniprot数据库得到关键靶点的基因名，采用Cytoscape 3.7.2软件构建化合物疾病靶点网络图，利用GeneCards数据库检索与COVID 19相关的基因，采用Venny平台筛选与COVID-19交集靶标，利用STRING数据库构建化合物靶点PPI网络图，通过DAVID数据库对靶点相关通路进行GO和KEGG富集分析，使用R软件对富集结果进行生物功能的可视化分析。结果： 宣白清肺解毒汤共筛选出活性化学成分122种，靶标638个，筛选核心靶标35个；通过GO富集分析，获得P<0.01的生物学过程共138个，包括缺乏配体的外源性凋亡信号通路、药物反应、脂多糖介导信号通路等；KEGG富集分析共得到（P<0.01）的通路有35个，共8类，其中与疾病相关的条目有结核病、乙型肝炎、美洲锥虫病等；相关的通路有癌症通路、PI3K-Akt信号通路、肿瘤坏死因子信号通路等条目。分子对接结果显示所含活性化合物与COVID-19相关靶标（ACE2）的结合能均小于-5 kJ/mol，结合活性较高。结论： 该研究揭示了宣白清肺解毒汤治疗COVID 19潜在的活性化学成分及可能的药效作用机制。

Mechanism of Xuanbai Qingfei Jiedu Decoction in the treatment of COVID-19 based on network pharmacology

Objective To explore the pharmacological mechanism of Xuanbai Qingfei Jiedu Decoction in the treatment of coronavirus disease 2019 （COVID 19） on account of network pharmacology. Methods The TCMSP database was used to predict all the active constituents and action targets of 13 kinds of Chinese medicine from Xuanbai Qingfei Jiedu Decoction. The gene names of the key targets were obtained by the UniProt database， and the Cytoscape 3.7.2 network was used to construct the compound disease target network. The GeneCards database was applied to search the genes associated with novel coronavirus. Meanwhile， the relevant targets were screened by the Venny platform. The PPI network map of core targets was constructed by STRING database and the enrichment analysis of GO and KEGG was implemented by David database. In addition， the enrichment results were visualized by R software. Results After analysis of data，122 compounds were screened from Xuanbai Qingfei Jiedu Decoction， involving 638 targets， 26 nodes， 3 core networks ，and 35 destined targets were analyzed by GO enrichment. A total of 138 biological processes （P<0.01）were acquired， including exogenous apoptosis signal pathway， drug reaction， lipopolysaccharide mediated signal pathway， etc. Thirty five core targets pathways were enriched by KEGG （P<0.01）， the eight groups related to diseases were exhibited tuberculosis， hepatitis B， trypanosomiasis， etc. The related pathway information were displayed，such as cancer pathway， PI3K-Akt signaling pathway， tumor necrosis factor signaling pathway and other important pathway. The molecular docking results showed that the binding energies of the active components and COVID-19 related targets（ACE2） were all less than -5 kJ/mol and fairly stable. Conclusion This study revealed the potential active chemical components and possible mechanism of action of Xuanbai Qingfei Jiedu Decoction in the treatment of COVID 19.