Exploration of potential mechanisms of Renshenbaidu San intervention in COVID-19 based on network pharmacology and molecular docking

YU Fengzhi; GU Zhan; MIAO Qiandan; SUN Jijia; FAN Rui; TU Hongbin; DONG Zhiyi; ZHANG Sufang; JU Lixia; SU Jinmei; ZHANG Qin; LI Qiuhong; LIANG Shuo; ZHAO Linjing; CHEN Xiaorong; ZHANG Wei; WU Yingen; WANG Lixin

doi:10.16305/j.1007-1334.2020.2003269

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Exploration of potential mechanisms of Renshenbaidu San intervention in COVID-19 based on network pharmacology and molecular docking

更新时间：2022-08-31

- Exploration of potential mechanisms of Renshenbaidu San intervention in COVID-19 based on network pharmacology and molecular docking
- Shanghai Journal of Traditional Chinese Medicine Vol. 54, Issue 11, Pages: 1-9(2020)
- 作者机构：
  
  1. 同济大学附属上海市肺科医院中西医结合科,上海,200433
  2. 上海中医药大学研究生院,上海,201203
  3. 上海工程技术大学,上海,201620
  4. 上海中医药大学中药学院,上海,201203
  5. 上海市公共卫生中心,上海,201052
  6. 上海中医药大学附属曙光医院,上海,200021
  7. 上海中医药大学附属龙华医院,上海,200032
- 作者简介：
- 基金信息：
- DOI：10.16305/j.1007-1334.2020.2003269
  CLC：
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YU Fengzhi, GU Zhan, MIAO Qiandan, et al. Exploration of potential mechanisms of Renshenbaidu San intervention in COVID-19 based on network pharmacology and molecular docking. [J]. Shanghai Journal of Traditional Chinese Medicine 54(11):1-9(2020)
DOI：

YU Fengzhi, GU Zhan, MIAO Qiandan, et al. Exploration of potential mechanisms of Renshenbaidu San intervention in COVID-19 based on network pharmacology and molecular docking. [J]. Shanghai Journal of Traditional Chinese Medicine 54(11):1-9(2020) DOI： 10.16305/j.1007-1334.2020.2003269.

摘要

目的：采用网络药理学方法筛选人参败毒散的有效成分及靶点,探讨其与新型冠状病毒肺炎(COVID-19)的内在联系,为阐释人参败毒散干预COVID-19的有效性提供理论依据。方法：利用中药系统药理学数据库(TCMSP)查找并筛选人参败毒散的有效成分及其对应靶点,并采用Cytoscape3.7.2对其进行网络构建与分析,在DAVID和STRING数据库中进行富集分析和PPI网络构建。将Degree值前3位的有效成分与血管紧张素转化酶2(ACE2)进行分子对接。结果：通过检索与分析,共获得有效成分191个,对应靶点302个,与COVID-19有交集的靶点共75个,GO分析条目共439个,KEGG通路共122个。分子对接结果显示,槲皮素、木犀草素、山奈酚均能与ACE2高效结合。结论：人参败毒散可能通过多成分、多靶点发挥抗COVID-19的作用,对ACE2具有潜在的抑制作用。

Abstract

Objective:To provide theoretical basis for explaining the effectiveness of Renshenbaidu San in interfering with coronavirus disease 2019(COVID-19)by screening the effective components and targets of Renshenbaidu San via network pharmacology and exploring the internal relationship between Renshenbaidu San and COVID-19. MethodsTCMSP was used to find and screen the effective components and their corresponding targets of Renshenbaidu San. Cytoscape 3.7.2 was used to construct and analyze its network.DAVID and STRING databases were used to carry out enrichment analysis and PPI network construction. The effective components of the top 3 in degree value were molecular docking with angiotensin converting enzyme 2(ACE2). Results:Through search and analysis,191 effective components of Renshenbaidu San were obtained,302 targets with repetitive information were eliminated,75 targets with intersection with COVID-19,439 GO analysis items,and 122 corresponding signal pathways in KEGG pathway enrichment analysis.Molecular docking results showed that quercetin,luteolin and kaempferol could all bind ACE2 effectively. Conclusion:Renshenbaidu San has the advantages of multi-component and multi-target in interfering with COVID-19. The effective components and potential mechanism of Renshenbaidu San in interfering with COVID-19 are explored through network pharmacology method,which provide theoretical basis for further revealing its potential mechanism.

关键词

新型冠状病毒肺炎人参败毒散网络药理学分子对接

Keywords

COVID-19Renshenbaidu Sannetwork pharmacologymolecular docking

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