基于网络药理学和分子对接探讨湖南省“儿童预防方”防治新型冠状病毒肺炎的作用机制  

Mechanism of“Child prevention prescription”of Hunan province in prevention and treatment of COVID-19 based on network pharmacology and molecular docking

作　　者：彭丽琪 姚昆鹏 蔡虎志[1] 唐燕萍[2] 刘越美[1] 陈青扬[1] 陈新宇[1] PENG Li-qi;YAO Kun-peng;CAI Hu-zhi;TANG Yan-ping;LIU Yue-mei;CHEN Qing-yang;CHEN Xin-yu(The First Affiliated Hospital of Hunan University of Chinese Medicine,Changsha 410007,China;Hunan University of Chinese Medicine,Changsha 410208,China)

机构地区：[1]湖南中医药大学第一附属医院,湖南长沙410007 [2]湖南中医药大学,湖南长沙410208

出　　处：《中国药理学通报》2022年第11期1730-1738,共9页Chinese Pharmacological Bulletin

基　　金：国家自然科学基金资助项目(No.81704061,81173213);湖南省科学技术厅重点领域研发计划(No.2019SK2321);湖南省科技人才托举工程项目(No.2020TJ-N01);湖南省发改委创新引导专项(湘发改投资2019-412号);湖南省中医药管理局心病“四时调阳”重点研究室建设专项。

摘　　要：目的运用网络药理学方法分析湖南省“儿童预防方”防治新型冠状病毒肺炎(novel coronavirus pneumonia,COVID-19)的作用机制。方法借助TCMSP、BATMAN-TCM、ETCM检索药物成分和靶点信息,利用GeneCards、OMIM、DrugBank、TTD、PharmGkb筛选疾病靶点。通过Cytoscape构建“药物-活性成分-靶点”可视化网络图,通过STRING绘制蛋白相互作用网络,利用CytoNCA分析PPI网络核心靶点,进行GO功能和KEGG通路分析,预测其作用机制。结果筛选出418种有效活性成分、1715个药物靶点、1289个疾病靶点和266个交集靶点。确定槲皮素、木犀草素、山柰酚、汉黄芩素、熊果酸、柚皮素为关键成分,得到6个核心靶点:RELA、AKT1、STAT3、JUN、MAPK1和MAPK3。分子对接结果显示,关键活性成分与核心靶点结合潜能和活性良好。结论“儿童预防方”具有多靶点、多途径、多方面的防治特色,发挥出儿童群体防治COVID-19的作用。Aim To analyze the mechanism of novel coronavirus prevention prescription in Hunan province by using network pharmacology method.Methods TCMSP,Batman-TCM and ETCM were used to retrieve drug composition and target information,and GeneCards,OMIM,DrugBank,TTD and PharmGkb were used to screen disease targets.The visualization network diagram of“drug-active component-target”was constructed by Cytoscape,the protein interaction network was drawn by STRING,the core targets of PPI network were analyzed by CytoNCA,GO function and KEGG pathway were analyzed,and the mechanism of action was predicted.Results A total of 418 active ingredients,1715 drug targets,1289 disease targets and 266 intersection targets were screened out.Quercetin,luteolin,kaempferol,baicalein,ursolic acid and naringin were identified as the key components,and 6 core targets were obtained:RELA,AKT1,STAT3,JUN,MAPK1 and MAPK3.The results of molecular docking showed that the binding potential and activity of the key active ingredients to the core target were good.Conclusions“Child prevention formula”has the characteristics of multi-target,multi-approach and multi-faceted prevention and treatment,which plays a role in prevention and treatment of COVID-19 among children.

关 键 词：儿童预防方 COVID-19 SARS-CoV-2 网络药理学 分子对接 作用机制 

分 类 号：R289[医药卫生—方剂学] R319[医药卫生—中药学] R373[医药卫生—中医学] R563.1R725.631