热毒宁注射液治疗新型冠状病毒肺炎的活性成分与潜在作用机制初探

Study on the active compounds and potential mechanism of Reduning injection in treating novel coronavirus pneumonia

目的利用网络药理学及分子对接方法探索热毒宁注射液治疗新型冠状病毒肺炎(COVID-19)的活性化合物与潜在作用机制。方法通过中药系统药理学数据库及在线分析平台(TCMSP)收集热毒宁注射液中金银花、栀子、青蒿的主要化学成分及作用靶点;利用GeneCards数据库收集COVID-19的预测靶点;应用Cytoscape_v3.7.2构建出热毒宁注射液中药物-主要化合物-作用靶点的关系网络;使用STRING来构建蛋白-蛋白相互作用网络图以及选出核心的靶点;用DAVID进行GO与KEGG的富集分析,并利用R语言进行可视化;运用相关的分子对接软件对热毒宁注射液中的核心成分与抗COVID-19的相关靶点作对接。结果从热毒宁注射液中筛选出50种活性成分231个作用靶点,与COVID-19重合的靶点有43个;共得到125条GO富集结果及104条KEGG富集结果,主要涉及炎症、细菌感染、病毒感染等;分子对接结果表明芹菜素、木犀草素、槲皮素、山奈酚等核心成分与推荐的抗COVID-19药物亲和力相近。结论芹菜素与木犀草素的亲和力最强,热毒宁注射液防治COVID-19的潜在作用机制可能与调节免疫、抗病毒、抑菌等方面有关系。

Objective To explore the active compounds and potential mechanism of Reduning injection in the treatment of novel coronavirus pneumonia(COVID-19)by network pharmacology and molecular docking.Methods The main chemical constituents and action targets of Lonicera japonica,Gardenia jasminoides Ellis and Artemisia carvifolia in Reduning injection were collected by the database of Taditional Chinese Medicine Systems Pharmacology Analysis Platform(TCMSP).The predicted targets of COVID-19 were analyzed through GeneCards database.The network of drug-main compound-action target in Reduning injection was constructed by Cytoscape_v3.7.2.The protein-protein interaction network was constructed by STRING and the core target was selected.Enrichment analysis of GO and KEGG by David and visualized by R programming language.The core components of Reduning injection were docked with the therapeutic target of COVID-19 by molecular docking software.Results 50 active ingredients and 231 targets were obtained from Reduning injection,and 43 common targets were obtained correlated with COVID-19.A total of 125 GO enrichment results and 104 KEGG enrichment results were obtained,including inflammation,bacterial infection and virus infection.Molecular docking results showed that the core components of Apigenin,Luteolin,Quercetin and Kaempferol were close to the recommended drug for COVID-19.Conclusion Apigenin and luteolin have the strongest affinity.The potential mechanism of Reduning injection in the prevention and treatment of COVID-19 may be related to the regulation of immunity,antivirus and antibacterial.