The dynamic metabolic profile of Qi-Yu-San-Long decoction in rat urine using UPLC-QTOF-MS<sup>E</sup> coupled with a post-targeted screening strategy

Ting Zheng; Yue Zhao; Ruijuan Li; Mengwen Huang; An Zhou; Zegeng Li; Huan Wu

doi:10.1016/j.jpha.2022.05.005

Volume 12 Issue 5

Nov. 2022

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Article Navigation > Journal of Pharmaceutical Analysis > 2022 > 12(5): 755-765

Ting Zheng, Yue Zhao, Ruijuan Li, Mengwen Huang, An Zhou, Zegeng Li, Huan Wu. The dynamic metabolic profile of Qi-Yu-San-Long decoction in rat urine using UPLC-QTOF-MSE coupled with a post-targeted screening strategy[J]. Journal of Pharmaceutical Analysis, 2022, 12(5): 755-765. doi: 10.1016/j.jpha.2022.05.005

Citation:

Ting Zheng, Yue Zhao, Ruijuan Li, Mengwen Huang, An Zhou, Zegeng Li, Huan Wu. The dynamic metabolic profile of Qi-Yu-San-Long decoction in rat urine using UPLC-QTOF-MS^E coupled with a post-targeted screening strategy[J]. Journal of Pharmaceutical Analysis, 2022, 12(5): 755-765. doi: 10.1016/j.jpha.2022.05.005

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The dynamic metabolic profile of Qi-Yu-San-Long decoction in rat urine using UPLC-QTOF-MS^E coupled with a post-targeted screening strategy

doi: 10.1016/j.jpha.2022.05.005

Key Laboratory of Xin'an Medicine, Ministry of Education, Anhui University of Chinese Medicine, Hefei, 230038, China

Funds:

This work was supported by grants from the National Natural Science Foundation of China (Grant No.: 81903765), the Open Fund Project of Key Laboratory of Traditional Chinese Medicine for Prevention and Treatment of Major Pulmonary Diseases of the Anhui Provincial Department of Education (Grant No.: JYTKF2020-5), and the Graduate Science and Technology Innovation Fund project of Anhui University of Chinese Medicine (Grant No.: 2020YB06).

Received Date: Nov. 16, 2021
Accepted Date: May 16, 2022
Rev Recd Date: Apr. 27, 2022
Publish Date: May 21, 2022

Abstract

Abstract

Qi-Yu-San-Long decoction (QYSLD) is a traditional Chinese medicine that has been clinically used in the treatment of non-small-cell lung cancer (NSCLC) for more than 20 years. However, to date, metabolic-related studies on QYSLD have not been performed. In this study, a post-targeted screening strategy based on ultra-performance liquid chromatography coupled with quadrupole time-of-flight full information tandem mass spectrometry (UPLC-QTOF-MS^E) was developed to identify QYSLD-related xenobiotics in rat urine. The chemical compound database of QYSLD constituents was established from previous research, and metabolites related to these compounds were predicted in combination with their possible metabolic pathways. The metabolites were identified by extracted ion chromatograms using predicted m/z values as well as retention time, excimer ions, and fragmentation behavior. Overall, 85 QYSLD-related xenobiotics (20 prototype compounds and 65 metabolites) were characterized from rat urine. The main metabolic reactions and elimination features of QYSLD included oxidation, reduction, decarboxylation, hydrolysis, demethylation, glucuronidation, sulfation, methylation, deglycosylation, acetylation, and associated combination reactions. Of the identified molecules, 14 prototype compounds and 58 metabolites were slowly eliminated, thus accumulating in vivo over an extended period, while five prototypes and two metabolites were present in vivo for a short duration. Furthermore, one prototype and five metabolites underwent the process of “appearing-disappearing-reappearing” in vivo. Overall, the metabolic profile and characteristics of QYSLD in rat urine were determined, which is useful in elucidating the active components of the decoction in vivo, thus providing the basis for studying its mechanism of action.
- Qi-Yu-San-Long decoction,
- Post-targeted screening strategy,
- Dynamic metabolic profile,
- UPLC-QTOF-MS^E

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