NATURAL PRODUCT RESEARCH AND DEVELOPMENT ›› 2023, Vol. 35 ›› Issue (增刊2): 55-62.

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Effective components analysis and potential targets investigation of Paederiae Herba based on UPLC-Q-TOF-MS and molecular docking

TU Ru-xia,SONG Xiao-xian,CHEN Hui,HE Pei-lin,ZHANG Li,GUO Yan-lei,LIU Jian-yi*   

  1. TU Ru-xia,SONG Xiao-xian,CHEN Hui,HE Pei-lin,ZHANG Li,GUO Yan-lei,LIU Jian-yi*
  • Online:2023-12-27 Published:2023-12-11

Abstract:

Based on the structural correlation analysis of UPLC-Q-TOF-MS high resolution mass spectrometry and CDOCKER molecular docking, the potential active components and potential targets of Paederiae Herba were analyzed.UPLC-Q-TOF-MS combined with multiple mass loss and dynamic background deduction technology were used to analyze the iridoid glycosides in the blood of SD rats after administration of the extracts of Paederiae Herba,and established the chemical components that may work. CDOCKER molecular docking is carried out for this iridoid glycoside component to complete structural correlation confirmation.Results showed that paederoside were detected in serum,which may be a potential active ingredient. A total of 203 targets were predicted through reverse docking,and 17 targets were determined to associated with the medicinal effects of Paederiae Herba.Among them,the ten targets closely related to human diseases were further analyzed by CDOCKER docking,and found that targets of TYR,AMY2A,GAL-3,β4GalT1,FGF1 may had the closest pharmacological effect with Paederiae Herba.To sum up, paederoside is one of the main blood-absorbed components of Paederiae Herba. It may performed its pharmacological effects through TYR,AMY2A,GAL-3,β4GalT1,FGF1. Research results of this study provides an important reference for the study of the material basis and mechanism of action of Paederiae Herba.

Key words: Paederiae Herba, iridoid glycosides, UPLC-Q-TOF-MS, molecular docking

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