摘要
目的:利用分子对接和中药网络药理学技术预测银翘解毒合剂防治新型冠状病毒肺炎(COVID-19)的可行性。方法:借助TCMSP、Pubchem等数据库检索银翘解毒合剂中金银花、连翘、桔梗、荆芥、薄荷、牛蒡子、淡豆豉、淡竹叶和甘草的化学成分。以银翘解毒合剂中成分为配体,利用分子对接技术探讨可能作用于人血管紧张素转化酶Ⅱ(ACE2)的活性成分,进而运用Cytoscape软件构建活性成分-靶点(基因)网络,通过DAVID数据库对活性成分靶点进行基因本体(GO)和京都基因与基因组百科全书(KEGG,Kyoto Encyclopedia of Genes and Genomes)通路富集分析。结果:获得银翘解毒合剂中化合物1060个,分子对接结果显示有301个化合物与ACE2具有较好的亲和作用(其中18个化合物优于参照药物洛匹那韦和瑞德西韦),进一步通过吸收、分布、代谢、排泄(ADME)参数从中优选出关键活性成分55个。关键成分靶点生物功能富集分析得到GO条目2080个(P<0.05),其中生物过程(BP)条目1862个,细胞组成(CC)条目88个,分子功能(MF)条目130个;KEGG通路富集分析得到152条信号通路(P<0.05),主要涉及与COVID-19感染源类似(病毒感染)的疾病,以及与肺炎和免疫、炎症反应相关的信号通路。结论:银翘解毒合剂中具有潜在作用于ACE2蛋白的活性物质,其有可能通过多靶点、多通路发挥防治COVID-19的作用。
Objective:To predict the feasibility of Yinqiao Jiedu Mixture on prevention and treatment of COVID-19.Methods:The chemical constituents in Yinqiaojiedu Mixture were collected by using TCMSP and Pubchem database.Molecular docking technology was used to explore the active ingredients that may act on human angiotensin-converting enzyme II(ACE2)protein,and then the active ingredients-targets(gene)network was constructed using Cytoscape software.The DAVID database was used to perform gene ontology(GO)function enrichment analysis and KEGG pathway enrichment analysis.Results:There were 1060 compounds in Yinqiao Jiedu mixture.The molecular docking results showed that 301 compounds had good affinity with ACE2(18 compounds were better than the reference drugs lopinavir and remdesivir),and 55 key active ingredients were further selected through setting thresholds.GO function enrichment analysis revealed 2080 items(P<0.05),including 1862 biological process(BP)items,88 cell composition(CC)items,and 130 molecular function(MF)items.KEGG pathway enrichment resulted in 152 signal pathways(P<0.05),which mainly involved diseases similar to the source of COVID-19,and signal pathways related to pneumonia,immune and inflammatory responses.Conclusion:Yinqiao Jiedu Mixture possesses active substances with potential effects on ACE2,and it may play the role in regulating COVID-19 through multiple targets and multiple pathways.
作者
许洪波
刘妍如
周瑞
于金高
杨宁娟
王梅
黄峰
宋忠兴
唐志书
XU Hong-bo;LIU Yan-ru;ZHOU Rui;YU Jin-gao;YANG Ning-juan;WANG Mei;HUANG Feng;SONG Zhong-xing;TANG Zhi-shu(Shaanxi Collaborative Innovation Center of Chinese Medicine Resources Industrialization,State Key Laboratory of Research & Development of Characteristic Qin Medicine Resources (Cultivation),Shaanxi Innovative Drug Research Center,Shaanxi University of Chinese Medicine,Xianyang 712083,China;National TCM Clinical Research Base,Affiliated Hospital of Shaanxi University of Chinese Medicine,Xianyang 712000,China;Pharmaceutical Factory of Shaanxi University of Chinese Medicine,Xianyang 712083,China)
出处
《中国现代中药》
CAS
2020年第4期512-521,563,共11页
Modern Chinese Medicine
基金
2020年度咸阳市重点研发计划“新型冠状病毒肺炎疫情应急防治”科技专项
陕西省三秦学者创新团队(陕组通字[2018]34号)
现代农业产业技术体系建设专项资金(CARS-21)。
