NATURAL PRODUCT RESEARCH AND DEVELOPMENT ›› 2021, Vol. 33 ›› Issue (增刊1): 127-136. doi: 10.16333/j.1001-6880.2021.S.015

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Study on the potential targets and mechanism of Yueju pills in the treatment of nonalcoholic fatty liver disease based on network pharmacology and molecular docking

PENG Xiao-yuan,WANG Yue,BIAO Ya-ning,LI Yi-shui,WANG Yang,BU Jie,ZHANG Yi-xin*   

  1. School of Pharmacy,Hebei University of Chinese Medicine,Application Technology Research Center of Traditional Chinese Medicine Prescription in University of Hebei Province,Shijiazhuang 050200,China

  • Online:2021-08-28 Published:2021-09-08
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Abstract:

In order to explore the possible mechanism of Yueju pills in the treatment of nonalcoholic fatty liver disease (NAFLD),the active components and potential targets of Yueju pills were screened by network pharmacology and molecular docking technology.TCMSP database was used to screen the chemical composition information of each drug in Yueju pills and its target on human body.NAFLD target information was obtained by combining OMIM and GeneCardsand disease databases.The NAFLD targets were mapped to the predicted Chinese medicines targets to obtain the final targets of Yueju pills for the treatment of NAFLD.The potential targets were analyzed by GO function enrichment analysis and KEGG pathway enrichment analysis with DAVID platform,and the related pathways were analyzed combined with literatures.The network diagram of "Yueju pills-components-NAFLD targets-pathways" was constructed on Cytoscape 3.7.2 platform,the network topology analysis was carried out,and made the "PPI proteins interaction diagram"was made.PyMoL,Auto Docktools1.5.6 and Discovery Studio3.5 softwares was used to dock the target proteins with the small molecules of the key compounds to verify its therapeutic effect.The 31 active compounds,26 signaling pathways and 59 targets of Yueju pills in the treatment of NAFLD were obtained through network pharmacology analysis,the KEGG and literature analysis showed that Yueju pills can play a role by regulating many related pathways,such as PI3K-Akt signaling pathway,cAMP signaling pathway,insulin resistance and so on.The molecular docking indicated that the key target protein NOS3 with 8-isopentenyl-kaempferol,and MAPK14 with isorhamnetin of YueJu pills had high binding energy.In summary,this study predicted the possible pharmacodynamic substance basis and action mechanism of Yueju pills in the treatment of NAFLD through network pharmacology,and verified it by molecular docking technology,which providing a new idea for further mining the pharmacodynamic components of Yueju pills and its clinical application.

Key words: network pharmacology, molecular docking, Yueju pills, nonalcoholic fatty liver disease

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