祖卡木颗粒治疗新型冠状病毒肺炎的潜在物质基础研究  

Basic research on potential substances of Zukamu Granules for treatment of corona virus disease 2019

作　　者：范晨阳 马璇 季志红 李柯翱 李治建 FAN Chenyang;MA Xuan;JI Zhihong;LI Keao;LI Zhijian(Department of Research and Development,Xinjiang Cimu Pharmaceutical Research Institute(Co.,LTD.),Xinjiang Uygur Autonomous Region,Urumqi 830011,China;School of Pharmacy,Xinjiang Medical University,Xinjiang Uygur Autonomous Region,Urumqi 830011,China;Department of Toxicology Laboratory,Xinjiang Institute of Traditional Uyghur Medicine,Xinjiang Uygur Autonomous Region,Urumqi 830049,China)

机构地区：[1]新疆奇沐医药研究院(有限公司)研发部,新疆乌鲁木齐830011 [2]新疆医科大学药学院,新疆乌鲁木齐830011 [3]新疆维吾尔自治区维吾尔医药研究所毒理学研究室,新疆乌鲁木齐830049

出　　处：《中国医药导报》2021年第3期9-16,F0003,共9页China Medical Herald

基　　金：国家重点研发计划“中医药现代化研究”重点专项课题子课题(2018YFC1708006)。

摘　　要：目的通过网络药理学和分子对接技术探究祖卡木颗粒治疗新型冠状病毒肺炎(COVID-19)的潜在物质基础。方法在中国知网和中药系统药理学数据库和分析平台(TCMSP)数据库检索祖卡木颗粒中十味药材的化学成分与作用靶点,使用GeneCards及NCBI数据库获取COVID-19靶点,UniProt数据库查询靶点对应的基因,运用Cytoscape3.7.2构建药材-成分-靶点-疾病网络,借助Bioconductor生物信息软件包对靶点进行基因本体(GO)富集分析及京都基因与基因组百科全书(KEGG)通路分析。将预测的核心成分分别与新型冠状病毒3CL水解酶(SARS-CoV-23CL水解酶)和血管紧张素转化酶Ⅱ(ACE2)进行分子对接。结果药材-成分-靶点-疾病网络包含114个成分,靶点50个。GO富集分析得到1876项(P≤0.05),其中生物过程1754项,细胞组成33项,分子功能89项。KEGG通路富集分析得到155条信号通路(P≤0.05);祖卡木颗粒中槲皮素、山柰酚、木犀草素等成分与SARS-CoV-23CL水解酶和ACE2酶的结合能均小于-5.0 kJ/mol。结论祖卡木颗粒中槲皮素、山柰酚、木犀草素等成分能通过与SARS-CoV-23CL水解酶和ACE2酶结合作用于多条信号通路,从而发挥对COVID-19的治疗作用。Objective To explore the potential material basis of Zukamu Granules in the treatment of corona virus disease 2019(COVID-19)through network pharmacology and molecular docking techniques.Methods The chemical constituents and targets of ten medicinal herbs in Zukamu Granules were retrieved from China national knowledge infrastructure and traditional Chinese medicine systems pharmacology database and analysis platform(TCMSP)database.GeneCards and NCBI databases were used to obtain the COVID-19 targets,the corresponding Genes of the targets were searched in the UniProt database,Cytoscape3.7.2 was used to construct the network of herb-ingredient-target-disease,and the gene ontology(GO)enrichment analysis and kyoto encyclopedia of genes and genomes pathway(KEGG)pathway analysis were performed on the targets using the Bioconductor biological information software package.The predicted core ingredients were docking with the novel coronavirus 3CL hydrolase(SARS-CoV-23CL hydrolase)and the angiotensin converting enzymeⅡ(ACE2)respectively.Results The herb-ingredient-target-disease network consisted of 114 ingredients and 50 targets.There were 1876 items obtained by GO enrichment analysis(P≤0.05),including 1754 biological process,33 cell components and 89 molecular functions.There were 155 signal pathways obtained by KEGG pathway analysis(P≤0.05).The binding energies of quercetin,kaempferol,luteolin and other components in the Zukamu Granules with SARS-COV-23CL hydrolase and ACE2 enzyme were all less than-5.0 kJ/mol.Conclusion Quercetin,kaempferol,luteolin and other components in Zukamu Granules can act on multiple signaling pathways by binding with SARS-CoV-23CL hydrolase and ACE2 enzyme,thus playing a therapeutic role on COVID-19.

关 键 词：网络药理学 分子对接 祖卡木颗粒 新型冠状病毒肺炎 血管紧张素转化酶Ⅱ SARS-CoV-23CL水解酶 

分 类 号：R285.5[医药卫生—中药学]