An online stepwise background subtraction-based ultra-high pressure liquid chromatography quadrupole time of flight tandem mass spectrometry dynamic detection integrated with metabolic molecular network strategy for intelligent characterization of the absorbed chemical-fingerprint of QiangHuoShengShi decoction in vivo

Guo, Junchen; Shang, Ye; Yang, Xiaohua; Li, Jin; He, Jun; Gao, Xiumei; Chang, Yan‐xu

doi:10.1016/j.chroma.2022.463172

Cited by 4 publications

(2 citation statements)

References 38 publications

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“…The contents of chemical components and biological activity of drugs may be changed by steaming, boiling, and frying under different air pressures ( Trakoontivakorn et al, 2012 ; Guo et al, 2022 ). Maillard reaction often occurs in the heat treatment process of food and pharmaceutical, which is the main chemical reaction to produce new flavor and new color in the processing food and Chinese botanical drugs.…”

Section: Applications Of Digital and Intelligent Technologies In Proc...mentioning

confidence: 99%

Application of digital-intelligence technology in the processing of Chinese materia medica

Zhang,

Cao

et al. 2023

Front. Pharmacol.

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Processing of Chinese Materia Medica (PCMM) is the concentrated embodiment, which is the core of Chinese unique traditional pharmaceutical technology. The processing includes the preparation steps such as cleansing, cutting and stir-frying, to make certain impacts on the quality and efficacy of Chinese botanical drugs. The rapid development of new computer digital technologies, such as big data analysis, Internet of Things (IoT), blockchain and cloud computing artificial intelligence, has promoted the rapid development of traditional pharmaceutical manufacturing industry with digitalization and intellectualization. In this review, the application of digital intelligence technology in the PCMM was analyzed and discussed, which hopefully promoted the standardization of the process and secured the quality of botanical drugs decoction pieces. Through the intellectualization and the digitization of production, safety and effectiveness of clinical use of traditional Chinese medicine (TCM) decoction pieces were ensured. This review also provided a theoretical basis for further technical upgrading and high-quality development of TCM industry.

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Section: Applications Of Digital and Intelligent Technologies In Proc...mentioning

confidence: 99%

Application of digital-intelligence technology in the processing of Chinese materia medica

Zhang,

Cao

et al. 2023

Front. Pharmacol.

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“…Hence, recognizing all the metabolites produced by a drug in vivo and defining their structures is an indispensable step for drug development. Ultra-high-performance liquid chromatography-high-resolution mass spectrometry (UHPLC-HRMS), a powerful analytical technique that has been developed over the past years, is widely used for the metabolic analysis of various Chinese herbal compounds and monomers with its superiority of high sensitivity, high selectivity, and high mass accuracy [16][17][18]. Yet, the signals of numerous trace metabolites are highly susceptible to being overwhelmed by the matrix effects and background noise generated during sample detection.…”

Section: Introductionmentioning

confidence: 99%

Integrated Solid-Phase Extraction, Ultra-High-Performance Liquid Chromatography–Quadrupole-Orbitrap High-Resolution Mass Spectrometry, and Multidimensional Data-Mining Techniques to Unravel the Metabolic Network of Dehydrocostus Lactone in Rats

Tian

Liu

et al. 2022

Molecules

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Dehydrocostus lactone (DL) is among the representative ingredients of traditional Chinese medicine (TCM), with excellent anticancer, antibacterial, and anti-inflammatory activities. In this study, an advanced strategy based on ultra-high-performance liquid chromatography–quadrupole-Orbitrap high-resolution mass spectrometry (UHPLC–Q-Orbitrap HRMS) was integrated to comprehensively explore the metabolic fate of DL in rats. First, prior to data collection, all biological samples (plasma, urine, and feces) were concentrated and purified using solid-phase extraction (SPE) pre-treatment technology. Then, during data collection, in the full-scan (FS) data-dependent acquisition mode, FS-ddMS2 was intelligently combined with FS-parent ion list (PIL)-dynamic exclusion (DE) means for targeted monitoring and deeper capture of more low-abundance ions of interest. After data acquisition, data-mining techniques such as high-resolution extracted ion chromatograms (HREICs), multiple mass defect filters (MMDFs), diagnostic product ions (DPIs), and neutral loss fragments (NLFs) were incorporated to extensively screen and profile all the metabolites in multiple dimensions. As a result, a total of 71 metabolites of DL (parent drug included) were positively or tentatively identified. The results suggested that DL in vivo mainly underwent hydration, hydroxylation, dihydrodiolation, sulfonation, methylation, dehydrogenation, dehydration, N-acetylcysteine conjugation, cysteine conjugation, glutathione conjugation, glycine conjugation, taurine conjugation, etc. With these inferences, we successfully mapped the “stepwise radiation” metabolic network of DL in rats, where several drug metabolism clusters (DMCs) were discovered. In conclusion, not only did we provide a refined strategy for inhibiting matrix effects and fully screening major-to-trace metabolites, but also give substantial data reference for mechanism investigation, in vivo distribution visualization, and safety evaluation of DL.

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Rapid screening and characterization of 2-(2-phenylethyl)chromones in agarwood by UHPLC-Q-Exactive Orbitrap-MS

Wang

et al. 2023

Food Chemistry

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Cited by 4 publications

References 38 publications

Application of digital-intelligence technology in the processing of Chinese materia medica

Application of digital-intelligence technology in the processing of Chinese materia medica

Integrated Solid-Phase Extraction, Ultra-High-Performance Liquid Chromatography–Quadrupole-Orbitrap High-Resolution Mass Spectrometry, and Multidimensional Data-Mining Techniques to Unravel the Metabolic Network of Dehydrocostus Lactone in Rats

Rapid screening and characterization of 2-(2-phenylethyl)chromones in agarwood by UHPLC-Q-Exactive Orbitrap-MS

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