天然产物研究与开发 ›› 2022, Vol. 34 ›› Issue (11): 1959-1970.doi: 10.16333/j.1001-6880.2022.11.017

• 数据研究 • 上一篇    下一篇

基于数据挖掘及网络药理学研究新安固本培元高频药对及其治疗慢性阻塞性肺疾病的作用机制

吴   凡1,3,4,李泽庚2,3,4*,朱   洁3,4,王小乐1,3,高雅婷2,3,4,杨勤军1,3,吴   迪1,3,丁焕章1,3   

  1. 1安徽中医药大学中医学院,合肥 230012;2安徽中医药大学第一附属医院;3安徽省中医药科学院中医呼吸病防治研究所;4安徽省教育厅中医药防治肺系重大疾病重点实验室,合肥 230038
  • 出版日期:2022-11-25 发布日期:2022-11-25
  • 基金资助:
    国家自然科学基金区域创新发展联合基金重点支持项目(U20A20398);安徽高校自然科学研究项目(KJ2021A0572);安徽省中医药传承创新科研项目(2020ccyb02);安徽省自然科学基金(2108085QH369)

Study on the high frequency drug pair of strengthening foundation and cultivating vitality in Xin′an and its action mechanism in the treatment of chronic obstructive pulmonary disease based on data mining and network pharmacology

WU Fan1,3,4,LI Ze-geng2,3,4*,ZHU Jie3,4,WANG Xiao-le1,3,GAO Ya-ting2,3,4,YANG Qin-jun1,3,WU Di1,3,DING Huan-zhang1,3
  

  1. 1College of Chinese Medicine,Anhui University of Chinese Medicine,Hefei 230012,China;2The First Affiliated Hospital of Anhui University of Chinese Medicine;3Institute of Respiratory Disease,Anhui Academy of Chinese Medicine;4Key Laboratory of Traditional Chinese Medicine Prevention and Treatment of Pulmonary Diseases,Key Laboratory of Anhui Provincial Education Department,Hefei 230038,China
  • Online:2022-11-25 Published:2022-11-25

摘要: 本文基于数据挖掘、网络药理学及分子对接方法,探讨新安固本培元高频药对人参-黄芪治疗慢性阻塞性肺疾病的分子机制。采用Apriori算法建立关联模型挖掘出人参-黄芪为新安固本培元高频药对。使用Cytoscape 3.7.2软件构建“化合物-靶点”网络、蛋白互作网络及进行拓扑分析。采用Metascape数据库,进行GO富集分析和KEGG通路富集分析,筛选度值较高的“有效成分-靶点”进行分子对接。结果表明人参-黄芪有效成分33种,相关靶点206个,慢性阻塞性肺疾病靶点946个,获取目标靶点64个。GO分析共包含1 629条生物过程、48条细胞组分、91条分子功能,247条KEGG富集结果。分子对接结果显示山奈酚、人参皂苷Rh2及常春藤皂苷元能够与AKT1、IL6、CXCL8、MAPK1及TNF-α结合。本研究总结出人参-黄芪为新安固本培元医家治疗慢性阻塞肺疾病的高频药对,初步揭示了人参-黄芪治疗慢性阻塞性肺疾病的作用机制。

关键词: 固本培元, 人参-黄芪, 慢性阻塞性肺疾病, 网络药理学, 新安医学

Abstract:

Based on data mining,network pharmacology and molecular docking,this study explored the molecular mechanism of high frequency drug pair of Astragali Radix-Ginseng Radix et Rhizoma in the treatment of chronic obstructive pulmonary disease. The correlation model was established by using Apriori algorithm,and the Astragali Radix-Ginseng Radix et Rhizoma was found to be the high frequency drug pair. Cytoscape 3.7.2 software was used to construct the compound target network protein interaction network and perform topological analysis. Metascape database was used for GO enrichment analysis and KEGG pathway enrichment analysis,and the active component with higher degree value was screened for molecular docking. The results showed that there were 33 active components,206 related targets and 946 chronic obstructive pulmonary disease targets of Astragali Radix and Ginseng Radix et Rhizoma,and 64 targets were obtained. GO analysis included 1 629 biological processes,48 cell components,91 molecular functions and 247 KEGG enrichment results. The molecular docking results showed that ginsenoside Rh2,hederagenin and kaempferol could bind AKT1,IL6,CXCL8,MAPK1 and TNF-α. In this study,it was concluded that Astragali Radix-Ginseng Radix et Rhizoma was the high-frequency drug pair for the treatment of chronic obstructive pulmonary disease of strengthening foundation and cultivating vitality in Xin’an,and the mechanism was preliminarily revealed.

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中图分类号:  R285