天然产物研究与开发 ›› 2023, Vol. 35 ›› Issue (增刊2): 55-62.

• 研究简报 • 上一篇    下一篇

基于UPLC-Q-TOF-MS与分子对接的鸡矢藤有效成分及潜在靶点探讨

涂如霞,宋小仙,陈   慧,何沛霖,张   莉,郭延垒,刘剑毅*   

  1. 重庆市中药研究院 中药药理毒理研究所,重庆 400065
  • 出版日期:2023-12-27 发布日期:2023-12-11
  • 基金资助:
    重庆市基本科研业务费项目(cstc2019jxj1-jbky10011);重庆市中药重点学科建设项目-中药药理与毒理学(2022-66)

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

摘要:

基于超高效液相色谱与飞行时间质谱联用(UPLC-Q-TOF-MS)与CDOCKER分子对接的结构关联分析,解析鸡矢藤潜在有效成分及其可能作用靶点。采用UPLC-Q-TOF-MS结合多重质量亏损和动态背景扣除技术对鸡矢藤提取物、给药后SD大鼠血液中的环烯醚萜苷类成分进行分析,初步确定鸡矢藤可能起效的化学成分。并对此成分进行CDOCKER分子对接,完成结构关联确认。结果显示:鸡矢藤苷可进入血液并驻留,可能为潜在有效成分;通过反向对接预测靶点203个,确定17个与鸡矢藤药效作用相关靶点。并对与人类疾病密切相关的10个靶点进行CDOCKER对接分析,确定TYR、AMY2A、GAL-3、β4GalT1、FGF1可能与鸡矢藤药理作用最为密切。综上,鸡矢藤苷为鸡矢藤在体内的入血成分之一,鸡矢藤苷可能通过调节TYR、AMY2A、GAL-3、β4GalT1、FGF1发挥药理作用。本研究结果为鸡矢藤物质基础与作用机制研究提供重要参考。

关键词: 鸡矢藤, 环烯醚萜苷, 超高效液相色谱与飞行时间质谱联用, 分子对接

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

中图分类号:  R285