天然产物研究与开发 ›› 2021, Vol. 33 ›› Issue (增刊1): 70-80.doi: 10.16333/j.1001-6880.2021.S.009

• 数据研究 • 上一篇    下一篇

青蒿琥酯-葛根素组合干预新型冠状病毒肺炎心血管损伤的网络药理学研究和作用机制

邓硕秋1,2,田亚1,2,陈利娜1,2,沈硕1,2,杨源民1,2,张雨1,2,瞿水清1,3,郑钟原1,2,刘慧1,3,王茜1,4,李洪梅1*,李玉洁1,2*   

  1. 1中国中医科学院中药研究所,北京 1007002;2中国中医科学院青蒿素研究中心;3广东药科大学中药学院,广州 510006;4山西医科大学药学院,太原 030001

  • 出版日期:2021-08-28 发布日期:2021-09-08
  • 基金资助:
    特别资助项目(81841001);青年项目(81803814);国家“重大新药创制”科技重大专项(2017ZX09101002-001-001-3)

Study on the mechanism of artesunatum-puerarin combination in interventing COVID-19 cardiovascular complications based on network pharmacology

DENG Shuo-qiu1,2,TIAN Ya1,2,CHEN Li-na1,2,SHEN Shuo1,2,YANG Yuan-min1,2,ZHANG Yu1,2,QU Shui-qing1,3,ZHENG Zhong-yuan1,2,LIU Hui1,3,WANG Xi1,4,LI Hong-mei1*,LI Yu-jie1,2*
  

  1. 1Institute of Chinese Materia Medica,China Academy of Chinese Medical Sciences,Beijing 100702,China;2Artemisinin Research Center,China Academy of Chinese Medical Sciences,Beijing 100700,China;3School of Traditional Chinese Medicine,Guangdong Pharmaceutical University,Guangzhou 510006,China; 4School of Pharmacy,Shanxi Medical University,Taiyuan 030001,China

  • Online:2021-08-28 Published:2021-09-08

摘要:

新型冠状病毒肺炎全球累计感染已超5 000万例,心血管并发症发生率高,共病患者死亡率高。本文旨在通过网络药理学和分子对接预测两单体成分组合干预COVID-19心血管损伤的潜在作用机制。借助TCMSP、Swiss target prediction等检索和预测两单体成分作用靶点;借助GenCards等检索COVID-19及心血管损伤靶点;借助STRING分析蛋白互作关系;通过DAVID进行GO、KEGG分析;借助Vina软件进行模拟对接。共收集16个关键靶点;GO功能富集分析收集到146个(P<0.05);KEGG通路富集分析筛选得到77条(P<0.05);对接结果显示青蒿琥酯和葛根素与病毒关键蛋白均有较强亲和力。推测两单体成分通过多靶点、多通路协同作用调控机体,通过防止病毒入侵、抑制病毒增殖、抑制细胞因子风暴、增强心血管保护等途径发挥干预作用。

关键词: 新型冠状病毒肺炎(COVID-19), 新型冠状病毒(SARS-CoV-2), 青蒿琥酯, 葛根素, 心血管损伤

Abstract:

More than 50 million confirmed coronavirus disease 2019 (COVID-19)-related cases have been reported across the world.There is high incidence of cardiovascular complication and a high mortality rate among patients.This study aims to predict and explore the potential pathways and mechanistic targets of artesunate-puerarin combination in the intervention of COVID-19 cardiovascular injury through network pharmacology and molecular docking.Firstly,the related targets of SARS-CoV 2 were collected from GenCards and UniProt.And the related targets of Artesunate and Puerarin were collected and predicted from TCMSP and Swiss target prediction.Secondly,protein-protein interaction of common targets was analyzed by STRING.GO and KEGG enrichment analysis were performed by DAVID.At last,Vina was used for molecular docking of compounds and key targets including ACE2,TMPRSS2,SARS-CoV-2 3CL hydrolase and S protein.A total of 16 key targets were collected.GO enrichment analysis collected 100 biological processes,14 cell compounds and 32 molecular functions (P<0.05).According to the results,Artesunate and Puerarin may regulate the body processes through multiple targets and pathways.We predicted that,on the one hand,two monomer compositions may prevent the process of virus invasion and proliferation.On the other hand,they can also inhibit cytokine storm and protect cardiovascular from injury.Two compositions play a role on protection of COVID-19 cardiovascular damage.Based on these results,we obtained the potential protection mechanisms of Artesunate-Puerarin combination,which would laid a solid foundation for the subsequent development and research,and provide the basis for expanding clinical existing treatments and reference.

Key words: artesunatum, puerarin, SARS-CoV-2, COVID-19, heart injury, network pharmacology

中图分类号:  R285.5