NATURAL PRODUCT RESEARCH AND DEVELOPMENT ›› 2022, Vol. 34 ›› Issue (增刊1): 109-119.doi: 10.16333/j.1001-6880.2022.S.017

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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

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

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