Abstract:

To predict the mechanism of Jinyinhua oral liquid in the prevention and treatment of corona virus disease 2019 （COVID-19） based on network pharmacology and molecular docking. The chemical ingredients of drugs were collected by traditional Chinese medicine systems pharmacology database and analysis platform （TCMSP）， while Swiss Target Prediction were used to predict the corresponding targets of ingredients. The targets of COVID-19 were retrieved in GeneCards， CTD， TTD and DrugBank database. Venny 2.1.0 online software was used to obtain the common targets of drugs-disease， and then the “drug-compound-target-disease” network diagram was constructed by using the software Cytoscape 3.8.2. The String database was used to draw the protein-protein interaetion network， and the perform gene ontology （GO） function and the target kyoto encyclopedia of genes and genomes （KEGG） pathway enrichment analysis were carried out through David database， and the AutoDock platform was applied in verifying the molecular docking of components and targets. The results showed that the 16 active components of Jinyinhua oral liquid could regulate 88 targets and 108 pathways to treat COVID-19. 5-Hydroxy-7-methoxy-2-（3，4，5-trimethoxyphenyl）chromone， chryseriol， luteolin， mandenol， kaempferol， quercetin and other active compounds， which could mediate HIF-1， endocrine resistanc， PI3K-Akt， VEGF， relaxin， ErbB， hepatitis C， hepatitis B， Rap1 and other signaling pathways through AKT1， SRC， EGFR， HIF1A， PPARG， MMP9， ESR1， MAPK1， PTGS2， MMP2 and other key target proteins. The result of molecular docking showed that the targets and the components had a certain degree of binding. Jinyinhua oral liquid can participate in the prevention and treatment of COVID-19 through multiple components， targets and pathways， which provided a theoretical basis for the clinical application of Jinyinhua oral liquid and the mechanism of its prevention and treatment of COVID-19.

Key words: Jinyinhua oral liquid, COVID-19, network pharmacology, molecular docking, mechanism of action

摘要：

利用网络药理学和分子对接探讨金银花口服液防治新型冠状病毒感染的分子机制。通过中药系统药理学数据库与分析平台（traditional Chinese medicine systems pharmacology database and analysis platform，TCMSP）检索药物的化学成分，借助Swiss Target Prediction数据获取药物成分对应的相关靶点；在GeneCards、CTD、TTD、DrugBank数据库中检索疾病的相关靶点；利用Venny 2.1.0在线软件获取药物与疾病的共同靶点；由Cytoscape 3.8.2绘制药物-成分-靶点-疾病网络；String数据库构建蛋白互作网络；借助David数据库进行基因本体论（gene ontology，GO）功能富集和京都基因和基因组百科全书（kyoto encyclopedia of genes and genomes，KEGG）通路富集分析；运用AutoDock软件对成分和靶点进行分子对接验证。结果发现，金银花口服液中16个有效成分通过调控88个靶点和108条通路对新型冠状病毒感染产生作用，伞房花耳草素、金圣草素、木犀草素、亚油酸乙酯、山奈酚、槲皮素等成分可以通过AKT1、SRC、EGFR、HIF1A、PPARG、MMP9、ESR1、MAPK1、PTGS2、MMP2等关键靶点调控HIF-1、化学致癌-受体激活、内分泌抵抗、粘着斑、PI3K-Akt、VEGF、松弛素、ErbB、丙型肝炎、乙型肝炎、Rap1等信号通路来治疗新型冠状病毒感染。分子对接结果显示，靶点蛋白与活性成分具有较好的结合能力。结果表明，金银花口服液可以通过多成分、多靶点、多途径参与新型冠状病毒感染的防治，这为其临床应用及深入研究防治新型冠状病毒感染的机制提供了理论依据。

关键词: 金银花口服液, 新型冠状病毒感染, 网络药理学, 分子对接, 作用机制