天然产物研究与开发 ›› 2022, Vol. 34 ›› Issue (6): 1047-1056.doi: 10.16333/j.1001-6880.2022.6.018

• 数据研究 • 上一篇    下一篇

基于网络药理学和数据挖掘探讨中药干预细胞因子风暴的物质基础及用药规律

陈   琛1*,周海龙2,吴春兴1,王博龙1   

  1. 1宜春学院;2宜春市第二人民医院,宜春 336000
  • 出版日期:2022-06-28 发布日期:2022-06-30
  • 基金资助:
    江西省教育厅科技项目(GJJ211617)

Exploring the material basis and medication rules of traditional Chinese medicine for intervening in cytokine storm based on network pharmacology and data mining

CHEN Chen1*,ZHOU Hai-long2,WU Chun-xing1,WANG Bo-long1   

  1. 1Yichun University;2The Second People’s Hospital of Yichun City, Yichun 336000, China
  • Online:2022-06-28 Published:2022-06-30

摘要:

基于网络药理学和数据挖掘探索中药干预细胞因子风暴的物质基础及用药规律。借助GeneCards、DisGeNET、DrugBank、OMIM等数据库收集细胞因子风暴(cytokine storm,CS)相关靶点;通过TCMSP数据库筛选和匹配可能干预细胞因子风暴的活性成分及中药;并利用Cytoscape 3.7.2软件构建靶点-化合物、靶点-化合物-中药网络。借助CB-Dock在线分子对接平台对潜在靶点与备选化合物进行分子对接,并利用Ligplot软件展示得分值(affinity)较好的组合。利用Microsoft Office Excel 2017表相关功能统计中药的性味、归经、功效等,并构建中药性味归经功效网络。检索到CS相关靶点113个,其中35个靶点匹配的化合物符合筛选标准,共涉及49个备选化合物。通过化合物映射,匹配到268味中药,其中银杏叶、败酱草、甘草、灯盏细辛等中药涉及的靶点较多。分析表明干预细胞因子风暴的中药多为清热类、活血化瘀类、补虚类,药味以苦为主,药性以寒最常见,且多入肝经、肺经。本研究通过系统探讨干预细胞风暴因子的物质基础,总结了细胞因子风暴相关中药的一般规律,为今后中西医结合干预细胞因子风暴及开发细胞因子风暴干预药物提供了思路。

关键词: 细胞因子风暴, 网络药理学, 数据挖掘, 中药

Abstract:

To explore the material basis and medication rules of traditional Chinese medicine intervening in cytokine storm based on network pharmacology and data mining.With the help of GeneCards,DisGeNET,DrugBank,OMIM and other databases,the cytokine storm-related targets were precisely collected;the active ingredients and traditional Chinese medicine that might potentially intervene cytokine storm were screened and matched through TCMSP database;and Cytoscape 3.7.2 software was applied to construct target-compound,target-compound-traditional Chinese medicine network.Molecular docking between potential targets and candidate compounds was carried out by making use of the CB-Dock online molecular docking platform,and Ligplot software was used to display the combinations with better Affinity value.The related function of Microsoft Office Excel 2017 was utilized to calculate the nature,flavor and meridian of traditional Chinese medicine,while the network diagram of the nature and efficacy of traditional Chinese medicine was established at the same time.A total of 113 CS-related targets were retrieved,of which 35 target-matched compounds met the screening criteria,involving 49 candidate compounds.Through compound mapping,268 traditional Chinese medicine were finally matched,among which Ginkgo Folium,Patriniae Herba,Glycyrrhizae Radix et Rhizoma and Erigerontis Herba corresponed to more targets.This study demonstrated that the traditional Chinese medicine interfering with cytokine storms were mostly clearing away heat,promoting blood circulation and removing blood stasis.The taste of them was mainly bitter,while the nature was cold.This study systematically explores the material basis of traditional Chinese medicine intervening cytokine storm,summarizes the general medication laws of traditional Chinese medicine,and provides ideas for the future integration of traditional Chinese and western medicine interfering with cytokine storm and the development of related drugs.

Key words: cytokine storm, network pharmacology, data mining, traditional Chinese medicine

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