天然产物研究与开发 ›› 2022, Vol. 34 ›› Issue (增刊1): 109-119.doi: 10.16333/j.1001-6880.2022.S.017

• 数据研究 • 上一篇    下一篇

基于网络药理学的天名精倍半萜类成分对肝癌的作用机制研究

杨玉佩1,2,刘   杨2,3,沈冰冰1*   

  1. 1湖南省中医药研究院 中药研究所,长沙 410013;2湖南中医药大学,长沙 410208;3湖南省药品检验研究院 药用辅料工程技术研究重点实验室,长沙 410001
  • 出版日期:2022-06-01 发布日期:2022-05-19
  • 基金资助:
    湖南省自然科学基金(2019JJ50351);湖南省中医药管理局(2021164);湖南省中医药研究院科研课题(202107)

Study on the mechanism of sesquiterpenoids from Carpesium abrotanoides L. on hepatocellular carcinoma based on network pharmacology

YANG Yu-pei1,2,LIU Yang2,3,SHEN Bing-bing1*   

  1. 1Research Institute of Chinese Medicine,Hunan Academy of Chinese Medicine,Changsha 410013,China;2Hunan University of Chinese Medicine,Changsha 410208,China;3NMPA Key Laboratory for Pharmaceutical Excipients Engineering Technology Research
    Hunan Institute for Drug Control,Changsha 410001,China
  • Online:2022-06-01 Published:2022-05-19

摘要:

本文主要通过网络药理学和分子对接技术研究天名精倍半萜类成分治疗肝癌的潜在作用机制。通过SciFinder、知网等国内外数据库,文献整理目前从天名精中分离鉴定的倍半萜类成分,上传至Swiss Target Prediction数据库获得潜在靶点,然后利用GeneCard数据库筛选确定肝癌疾病的靶点;通过STRING数据库进行PPI分析,以及DAVID 数据库进行GO功能和KEGG通路富集分析。最后构建天名精“倍半萜类型成分-靶点-通路”网络图,并采用AutoDock 4.2.6软件进行分子对接验证。结果从29个倍半萜类成分中共筛选得到178个靶点,与疾病交集后得到34个潜在靶点。GO功能分析发现与BP相关的有599条,与CC相关的有38条,与MF相关的有68条(P<0.05),KEGG通路富集分析共获得120条通路(P<0.05)。根据KEGG分析的得分最高的前20条通路,筛选确定相关HCC疾病靶点(19个)和天名精倍半萜类成分,建立了天名精“倍半萜类型成分-靶点-通路”网络图,分子对接实验显示网络中自由度值最高的MAPK1、JAK2、PTGS2靶点与筛选的倍半萜成分均具有较好的结合能力。通过上述分析研究天名精倍半萜类成分治疗HCC的可能作用机制,为该药治疗肝癌的研究奠定了一定基础。

关键词: 天名精, 倍半萜类, 网络药理学, 分子对接, 肝癌

Abstract:

This paper mainly used network pharmacology and molecular docking to study the potential mechanism of sesquiterpenoids from Carpesium abrotanoides L. on hepatocellular carcinoma.Through the domestic and foreign databases such as SciFinder,CNKI,sesquiterpenoids currently isolated and identified from C. abrotanoides are sorted out.Upload these compounds to the Swiss Target Prediction database to obtain their potential targets,and then used the GeneCard database to determine the targets of hepatocellular carcinoma.The protein-protein interaction(PPI) analysis was performed through STRING database,and GO function and KEGG pathway enrichment analysis were performed through DAVID database.Finally,we constructed a network of "sesquiterpenoids-targets-pathways",and use AutoDock 4.2.6 software for molecular docking verification.The results showed that a total of 178 targets were determined from 29 sesquiterpenoids,and 34 potential targets were obtained after the intersection with HCC.GO function analysis revealed that there were 599 related to biological process(BP),38 related to cellular component(CC),and 68 related to molecular function(MF) (P<0.05).KEGG pathway enrichment analysis revealed that there were 120 pathways (P<0.05).According to the top 20 pathways with the highest scores analyzed by KEGG,19 of the relevant disease targets and sesquiterpenoids were determined,and then the network of "sesquiterpenoids-targets-pathways" was established.Molecular docking showed that the MAPK1,JAK2,and PTGS2 targets with the highest degree of freedom in the network and the selected sesquiterpenoids had good binding ability.Through the above analysis,the potential mechanism of sesquiterpenoids from C. abrotanoides on HCC, which will laid a certain foundation for this medicine on the treatment of HCC.

Key words: Carpesium abrotanoides L., sesquiterpenoids, network pharmacology, molecular docking, hepatocellular carcinoma

中图分类号:  R932