天然产物研究与开发 ›› 2022, Vol. 34 ›› Issue (增刊1): 120-129.doi: 10.16333/j.1001-6880.2022.S.018

• 数据研究 • 上一篇    下一篇

基于网络药理学和分子对接技术探讨鼠曲草治疗类风湿性关节炎的作用机制

储自勇1,李雨龙1,夏占峰1,任   敏1,曾   红1,2*   

  1. 1塔里木大学生命科学学院,阿拉尔 843300;2右江民族医学院,百色 533000
  • 出版日期:2022-06-01 发布日期:2022-05-19
  • 基金资助:
    国家级大学生创新训练项目(202010757022)

Mechanism of Gnaphalium affine D.Don in treatment of rheumatoid arthritis based on network pharmacology and molecular docking

CHU Zi-yong1,LI Yu-long1,XIA Zhan-feng1,REN Min1,ZENG Hong1,2*   

  1. 1College of Life Sciences,Tarim University, Alaer 843300,China; 2Youjiang Medical University for Nationalities,Baise 533000,China
  • Online:2022-06-01 Published:2022-05-19

摘要: 采用网络药理学和分子对接技术,对鼠曲草治疗类风湿性关节炎的机制进行研究。通过中国知网、SymMap和TCMSP数据库收集和筛选鼠曲草的活性成分,在TCMSP数据库中检索活性成分的靶蛋白;通过GeneCards和DisGeNET数据库筛选类风湿性关节炎的疾病靶点;利用Cytoscape 3.7.1软件绘制“药物-成分-疾病-靶点”网络图;在STRING平台构建靶蛋白PPI网络,根据拓扑分析所得“度值”绘制前30个关键靶蛋白的条形图,利用R语言进行GO富集分析和KEGG通路分析;以临床常用于治疗类风湿性关节炎药物作为阳性对照和鼠曲草活性成分分别与关键靶点进行分子对接。筛选得到鼠曲草活性成分14个,涉及类风湿性关节炎的靶点40个。GO富集分析得到1 249个条目,KEGG通路分析显示与113条通路有关。分子对接显示鼠曲草中活性成分木犀草素与白细胞介素-6、基质金属蛋白酶-9、肿瘤坏死因子的结合能力最佳,且其结合能远大于阳性对照,推测木犀草素是鼠曲草治疗类风湿性关节炎的关键成分。本研究揭示了鼠曲草多成分、多靶点、多通路发挥治疗类风湿性关节炎的作用,为其治疗类风湿性关节炎的研究奠定基础。

关键词: 鼠曲草, 类风湿性关节炎, 网络药理学, 分子对接, 作用机制

Abstract:

To study the mechanism of Gnaphalium affine D.Don in treatment of rheumatoid arthritis based on network pharmacology and molecular docking.Chinese National Knowledge Infrastructure (CNKI),SymMap database,Traditional Chinese Medicine System Pharmacology (TCMSP),were used to search and screen the active ingredients in G. affine,and related targets of active ingredients were collected from TCMSP database.The targets of rheumatoid arthritis were collected through GeneCards database and DisGeNET database. Cytoscape 3.7.1 software was used to construct the network diagram of “drug-component-disease-target”.The target protein PPI network was constructed on the STRING platform.Bar graphs of the top 30 key target proteins was drawn based on the “degree value” obtained from topological analysis.The drugs commonly used in the clinical treatment of rheumatoid arthritis were used as positive control and the active ingredients of G. affine were used for molecular docking with the key targets.Fourteen active components and 40 targets related to rheumatoid arthritis were obtained.GO enrichment analysis showed 1 249 entries,and KEGG pathway analysis showed that it was related to 113 pathways.Molecular docking showed that luteolin had the best binding ability with interleukin-6,matrix metalloproteinase-9 and tumor necrosis factor,and its binding energy was much higher than that of the positive control,suggesting that luteolin is the key ingredient in the treatment of rheumatoid arthritis.This study revealed the multi-component,multi-target,and multi-pathway effects of G. affine on the treatment of rheumatoid arthritis,and laid a foundation for the study of its treatment of rheumatoid arthritis.

Key words: Gnaphalium affine D.Don, rheumatoid arthritis, network pharmacology, molecular docking, mechanism of action

中图分类号:  R275.9