Rapid identification of chemical components in Qi-Yu-San-Long decoction by ultra high performance liquid chromatography-quadrupole time-of-flight mass spectrometry

Huang, Mao-Hsiung; Wu, Huan; Yu, Wei; Wang, Ying; Wang, Fengcan; Zhang, Chunchun; Zhou, Longsheng; Li, Zegeng

doi:10.3724/sp.j.1123.2020.10016

Cited by 5 publications

(13 citation statements)

References 20 publications

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“…In a previous report on the chemical constituents of QYSLD [ 34 ], astragalosides were the main triterpenoid glycosides. When we characterized the prototype components in the samples of rat urine, no triterpenoid saponins were detected.…”

Section: Resultsmentioning

confidence: 99%

“…A large number of flavonoids and their associated glycosides are present in QYSLD [ 34 ]. Consequently, their related metabolites were postulated to be the main components of the characterized urine samples in this study.…”

Section: Resultsmentioning

confidence: 99%

“…First, a chemical compound database for QYSLD was established. Information on 166 constituents (name, formula, structure, retention time, excimer ion, and characteristic fragment ion) of QYSLD was collected, summarized based on our previous study [ 34 ], and entered into an Excel spreadsheet.…”

Section: Methodsmentioning

confidence: 99%

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

Zheng

Zhao

et al. 2022

Journal of Pharmaceutical Analysis

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

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

Zheng

Zhao

et al. 2022

Journal of Pharmaceutical Analysis

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“…The research group previously explored the mechanism by which QYSLD inhibits NSCLC from the perspectives of genes, proteins and endogenous small molecule metabolites ( Tong et al, 2016 ; Wu et al, 2018a ; Tong et al, 2018b ). And the overall chemical composition of QYSLD has also been studied ( Huang et al, 2021 ), but the active ingredients have not been fully elucidated.…”

Section: Introductionmentioning

confidence: 99%

“…Particularly, UPLC-Q/TOF-MS provides a full-information tandem mass spectrometry mode (MS E ), which can achieve low collision energy and high collision energy alternate scanning to obtain highly accurate information of parent ion and daughter ion information ( Wu et al, 2018b ; Wu et al, 2020 ). In recent years, it has been widely used in chemical composition analysis ( Xu et al, 2020 ; Huang et al, 2021 ), metabolism study ( Fu et al, 2021 ; Li et al, 2022 ) and metabolomics research ( Zhan et al, 2020 ; Xu et al, 2021 ; Wu et al, 2022 ). For fingerprints, the data information provided by the spectra at low energy of UPLC-Q/TOF-MS can be used for the establishment of fingerprints and the precise fragment ion information provided by the spectra at high energy can be used to identify the structural information of components.…”

Section: Introductionmentioning

confidence: 99%

Discovering the potential active ingredients of Qi-Yu-San-Long decoction for anti-oxidation, inhibition of non-small cell lung cancer based on the spectrum-effect relationship combined with chemometric methods

Huang

Li²,

Yang³

et al. 2022

Front. Pharmacol.

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Qi-Yu-San-Long decoction (QYSLD), a traditional Chinese medicine (TCM) prescription, consisting of ten types of herbal medicine which has significant clinical efficacy in the treatment of non-small cell lung cancer (NSCLC). However, the bioactive ingredients of QYSLD remain unclear, due to their “multi-ingredients” and “multi-targets” features. This study aimed to construct a spectrum-effect correlation analysis model and screen the potential active components of QYSLD. A fingerprint method based on ultra-high performance liquid chromatography-quadrupole time-of-flight mass spectrometry (UPLC-Q/TOF-MS) was developed and validated to obtain seventy common peaks of ten batches of QYSLD. The results of methodological evaluation, including precision, repeatability and stability, were less than 8.19%. In terms of linearity, eleven common components did not reach the linear standard (R2 < 0.99), they were removed before spectrum-effect relationship analysis. After treated with ten batches of QYSLD, the results of DPPH and FRAP assays ranged from 1.59 to 5.50 mg mL−1 and 143.83–873.83 μmol L−1, respectively. Meanwhile, the cell viabilities of A549 cells treated with QYSLD samples ranged from 21.73% to 85.71%. The relative healing rates ranged from 21.50% to 44.46%. The number of migrated and invaded cells ranged from 12.00 to 68.67 and 7.67 to 27.00, respectively. Then, the potential active components of QYSLD were screened through spectrum-effect relationship constructed by grey correlation analysis (GRA), partial least squares regression (PLSR) and backpropagation neural network (BP-ANN). The results were as follow: 1) eight ingredients of QYSLD were relevant to DPPH free radical scavenging ability; 2) nine ingredients were relevant to FRAP; 3) six ingredients were relevant to inhibit the proliferation ability of A549 cells; 4) twenty-two ingredients were relevant to inhibit the horizontal migration ability; 5) five ingredients were relevant to inhibit the vertical migration ability; 6) twelve ingredients were relevant to inhibit the invasion ability. Confirmatory experiments showed that compared with the unscreened ingredients, the potential active ingredients screened by the spectrum-effect relationship had better antioxidant and anti-NSCLC effects. In general, this study found the potential active ingredients in QYSLD. Meanwhile, the established method provided a valuable reference model for the potential active ingredients of TCM.

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Metabolic profiling of Qi‐Yu‐San‐Long decoction in rat feces by ultraperformance liquid chromatography–quadrupole time‐of‐flight mass spectrometry combined with a post‐targeted screening strategy

Fu,

Zheng,

et al. 2023

Biomedical Chromatography

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Research into traditional Chinese medicine metabolism in feces is one of the key avenues to understanding the fate of traditional Chinese medicines in vivo. In this study, we used ultraperformance liquid chromatography–quadrupole time‐of‐flight MS in combination with a post‐targeted screening strategy to identify the prototype components and metabolites in rat feces after oral administration. Based on our group's previous research, the component database of Qi‐Yu‐San‐Long decoction (QYSLD) was established. Prototype components were screened from the fecal samples based on summarized chromatographic and MS behaviors. According to the chemical structure characteristics of related compounds, the possible metabolic pathways were inferred, and the metabolites related to QYSLD were predicted. We extracted ion chromatograms by predicting the m/z values of metabolite excimer ions and identified related metabolites based on their retention time and fragmentation behavior. A total of 93 QYSLD‐related xenobiotics were confirmed or tentatively identified in rat fecal samples, and the results indicated that the main metabolic pathways of QYSLD were hydrolysis, deglycosylation, oxidation, reduction, decarboxylation, methylation and acetylation. This study presents a rapid method for identifying the prototype components and metabolites, and offers valuable insights into the biotransformation profiling of QYSLD in rat feces.

show abstract

Rapid identification of chemical components in Qi-Yu-San-Long decoction by ultra high performance liquid chromatography-quadrupole time-of-flight mass spectrometry

Cited by 5 publications

References 20 publications

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

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

Discovering the potential active ingredients of Qi-Yu-San-Long decoction for anti-oxidation, inhibition of non-small cell lung cancer based on the spectrum-effect relationship combined with chemometric methods

Metabolic profiling of Qi‐Yu‐San‐Long decoction in rat feces by ultraperformance liquid chromatography–quadrupole time‐of‐flight mass spectrometry combined with a post‐targeted screening strategy

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