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采用分子网络、网络药理学和分子对接方法研究蜜炙前后麻黄的变化。

Molecular Networking, Network Pharmacology, and Molecular Docking Approaches Employed to Investigate the Changes in Ephedrae Herba before and after Honey-Processing.

机构信息

Traditional Chinese Medicine Processing Technology Innovation Center of Hebei Province, College of Pharmacy, Hebei University of Chinese Medicine, Shijiazhuang 050200, China.

International Joint Research Center on Resource Utilization and Quality Evaluation of Traditional Chinese Medicine of Hebei Province, Shijiazhuang 050200, China.

出版信息

Molecules. 2022 Jun 23;27(13):4057. doi: 10.3390/molecules27134057.

DOI:10.3390/molecules27134057
PMID:35807303
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC9268138/
Abstract

Raw Ephedrae herba (REH) and honey-processed Ephedrae herba (HEH) were the different decoction pieces of Ephedrae herba (EH). Honey-processing that changes REH into HEH has been shown to relieve cough and asthma to a synergistic extent. However, the chemical markers and the synergistic mechanism of HEH need to be further studied. In this study, the ultra-high performance liquid chromatography coupled with hybrid quadrupole time of flight mass spectrometry (UPLC-Q-TOF-MS) and molecular networking (MN) were used to investigate the chemical composition of REH and HEH, which led to the identification of 92 compounds. A total of 38 differential chemical markers for REH and HEH were identified using principal component analysis (PCA) and orthogonal partial least squares discriminant analysis (OPLS-DA). Network pharmacology suggests that the synergistic effect of HEH in relieving cough and asthma may be due to 31 differential chemical markers acting through 111 biological targets. Among them, four compounds and two targets probably played an important role based on the results of molecular docking. This study enriched our knowledge about the chemical composition of REH and HEH, as well as the synergistic mechanism of HEH.

摘要

生麻黄和蜜麻黄是麻黄的不同炮制品。蜜炙可协同缓解咳嗽和哮喘。然而,蜜麻黄的化学标志物和协同机制仍需进一步研究。本研究采用超高效液相色谱-串联四极杆飞行时间质谱(UPLC-Q-TOF-MS)和分子网络(MN)技术研究生麻黄和蜜麻黄的化学成分,共鉴定出 92 种化合物。采用主成分分析(PCA)和正交偏最小二乘判别分析(OPLS-DA),鉴定出 38 种生麻黄和蜜麻黄的差异化学标志物。网络药理学研究表明,蜜麻黄在缓解咳嗽和哮喘方面的协同作用可能是由于 31 种差异化学标志物通过 111 个生物靶点发挥作用。基于分子对接的结果,其中 4 种化合物和 2 个靶点可能起重要作用。本研究丰富了生麻黄和蜜麻黄的化学成分以及蜜麻黄协同作用机制的相关知识。

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