MICROCHEMICAL JOURNAL
·
2023
·
IF 4.8
Xican Li,Jingyuan Zeng,Rongxin Cai,Chunhou Li
Isomers distinction has become a bottleneck of the emerging ultra-high-performance liquid chromatography coupled with hybrid quadrupole-orbitrap tandem mass spectrometry (UHPLC-Q-orbitrap MS/MS) technology. The present study thus used Desmodium styracifolium as model plant to establish a new library-comparison method for isomers distinction. The method firstly established a data library comprising MS/MS characteristic fragment, MS/MS profile, and retention time (R.T.) value. Through subsequent comparisons, 22 phytophenol isomers in D. styracifolium have been simultaneously distinguished under MS spectra negative model. The results suggested that: (1) there were four main types of isomers, i.e., positional isomers, functional group isomers, skeleton isomers, and hybridized isomers. (2) The hybridized isomers (e.g., luteoloside and astragalin) could be easily distinguished, while positional isomers (e.g., schaftoside and isoschaftoside) were difficultly distinguished from each other. (3) The R.T. value comparison played a key role for distinction of highly similar isomers, especially positional isomers. On the basis of above results and computational chemistry, it is concluded that, the new UHPLC-Q-orbitrap MS/MS-based library-comparison method can be capable for isomers distinction and thus has developed the UHPLC-Q-orbitrap MS/MS technology. The development will benefit many fields, including food, herbal medicine, and analysis chemistry. Particularly, the data of 22 phytophenol isomers can be directly cited for their isomersdistinction in future by other researchers.
研究领域:
分析化学
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天然药物化学
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食品科学
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中药学
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产品关联
DOI
高影响因子
JOURNAL OF ETHNOPHARMACOLOGY
·
2025
·
IF 5.4
Qinfeng Lu,Zhu Chen,Bai-Xiang Mu,Bo-Han Wang,Fanchao Feng,Jun Zhao,Hailang He,Yu Wei
Ethnopharmacological relevance COPD, marked by coughing, sputum production, and wheezing, is categorized as "Lung Distension" in Traditional Chinese Medicine (TCM). The combined use of Suzi Jiangqi Decoction and Sanzi Yangqin Decoction, known as Jia Wei Su Zi Jiang Qi Formula (JWSZJQF), is a common treatment for Lung Distension with phlegm accumulation in the lungs. It is particularly effective for symptoms like excessive phlegm and chest tightness. However, the specific active components of JWSZJQF and their molecular mechanisms in addressing mucus hypersecretion in COPD remain unclear, requiring further investigation and validation. Aim of the study This study aims to identify the potential targets and signaling pathways of JWSZJQF in treating COPD-associated mucus hypersecretion using UHPLC-Q-Orbitrap MS/MS, network pharmacology, and in vitro experimental verification. Materials and methods All plant names were verified through WorldFloraOnline ( www.worldFloraonline.org ) and MPNs ( http://mpns.kew.org ). First, the effective components of JWSZJQF were identified and analyzed using UHPLC-Q-Orbitrap MS/MS, supplemented by data from TCMSP. Network pharmacology analysis was used to determine the potential targets and pathways of JWSZJQF in COPD treatment. A mucus hypersecretion cell model was created using IL-17 cytokine, and the effectiveness of JWSZJQF in reducing mucus hypersecretion was assessed through immunofluorescence assay, Western blotting, and quantitative real-time polymerase chain reaction (qPCR). Lastly, a prospective study was conducted to collect data from 30 inpatients with AECOPD between September 2023 and July 2024. Serum samples before and after treatment were analyzed to validate the findings. Results A total of 864 active components were identified, with 79 potential COPD therapeutic targets confirmed based on the top 30 active components, including TNF, IL-6, and AKT1. The involved KEGG pathways included the IL-17 and NF-κB signaling pathways. In vitro experiments showed that JWSZJQF inhibited mucin (MUC5AC) secretion at both mRNA and protein levels. Additionally, JWSZJQF modulated i-κBα and p65 expression in the NF-κB pathway. Compared to the control group, patients treated with JWSZJQF exhibited lower levels of IL-17 and MUC5AC in their serum. Conclusion This study preliminarily explored the mechanisms of JWSZJQF in treating COPD-associated mucus hypersecretion through UHPLC-Q-Orbitrap MS/MS, network pharmacology, in vitro experiments, and clinical observation. The main active components and potential targets were identified, laying a scientific foundation for further research.
研究领域:
药理学
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民族药理学
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呼吸病学
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分子生物学
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网络药理学
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临床研究
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产品关联
DOI
PubMed
高影响因子
JOURNAL OF SEPARATION SCIENCE
·
2026
·Vol. 49
·期 2
·e70366
·
IF 3.6
Hangming Li,Tianqi Ma,Guoqing Jin,Shenghong Guan,Jiaye Li,Ping Huang,Xueli Hu,Shuxin Chen,Zhao Wang,Jingkui Tian,Shouxin Li,Xiaoyong Zhang
Shaoyao Ruangan Decoction (SYRGD), a classic traditional Chinese medicine (TCM) preparation composed of over a dozen herbs, is widely used in the clinical treatment of liver cancer, hepatitis, and liver cirrhosis. In this study, we elucidated the chemical basis of SYRGD and, for the first time, its in vivo metabolic pathways and dynamic gastrointestinal changes by combining ultra-high-performance liquid chromatography-tandem mass spectrometry (UHPLC-Q-Orbitrap-MS/MS) with the Simulator of the Human Intestinal Microbial Ecosystem (SHIME) model. Results revealed the identification of 101 constituents in SYRGD, primarily including flavonoids, terpenoids, organic acids, and alkaloids. Within the SHIME digestive fluids, 69 prototype components and 67 metabolites were identified, with the metabolic pathways primarily involving hydroxylation, oxidation, sulfation, and glucuronidation. Dynamic analysis showed that most prototype components were gradually absorbed or transformed, exhibiting a decreasing concentration gradient from the stomach to the colon. In contrast, many metabolites showed significant enrichment in the stomach and small intestine prior to their absorption or further transformation, indicating that metabolic reactions occurred throughout the entire digestive process. This study provides a comprehensive reference for the clinical application and further development of SYRGD. The systematic methodology is rapid, reproducible, overcomes the limitations of conventional animal or clinical trials, and establishes a precise research strategy for investigating the metabolism of other complex herbal medicines.
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产品关联
DOI
PubMed
高影响因子
CHROMATOGRAPHIA
·
2024
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IF 1.2
Chen Shaoman,Li Xican,Li Chunhou,Cai Rongxin,Chen Ban,Jiang Guihua,Liang Yongbai,Chen Xu
Violae herba (Zihuadiding) is a common Chinese herbal medicine. The current Chinese Pharmacopeia (ChP) defines Viola yedoensis Makino as the sole plant origin and esculetin as its sole quality-marker (Q-marker). Esculetin, however, occurs in some counterfeits as well. This implies that current ChP criterion actually cannot recognize the counterfeits of V. yedoensis . The study thus created a specialized MS library using ultra-high-performance liquid chromatography with quadrupole-orbitrap tandem mass spectrometry (UHPLC- Q -Orbitrap-MS/MS) analysis. Through library-comparison, 36 compounds were putatively identified from V. yedoensis ; especially, four isomers were successfully distinguished, that is, vitexin vs isovitexin and schaftoside vs isoschaftoside. The subsequent UHPLC- Q -Orbitrap-MS/MS semi-quantification suggested that the chemical contents of 36 compounds varied from 0.001 to 1.958% and the old Q-marker esculetin had high content (0.484 ± 0.028%). According to the relevant principles, flavonoid luteolin was proposed as the new and additional Q-marker. The proposal offers a preliminary evidence to recognize seven adulterations (or counterfeits) of V. yedoensis .
研究领域:
中药学
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分析化学
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植物化学
✓ 已验证
DOI
高影响因子
Natural Product Communications
·
2024
·
IF 1.5
Xue Wang,Hongsu Zhao,Mengying Wu,Yijie Gan,Shurong Zhang,Deling Wu,Jinmei Ou,Chuanshan Jin,Wei Zhang
Background: Mume Flos is a common Qi-regulating medication used in traditional Chinese medicine, modern study has discovered that Mume Flos and its components have neuroprotective properties. However, the effective components and molecular mechanisms of Mume Flos are still unclear. Methods: In this study, the current study chose Caenorhabditis elegans as a model to evaluate the anti-Alzheimer disease (AD) effect of the active parts of Mume Flos using life span, paralysis rate, oxidative stress capacity, and heat stress capacity as indicators. Then, UHPLC-Q-Orbitrap-MS/MS and network pharmacology combined with GEO database chip were used for joint analysis to predict the active components and potential molecular mechanisms, which were validated using C. elegans models. Results: The results showed that the n-butanol part of Mume Flos slowed down nematode paralysis and possessed anti-AD activity, and we tentatively identified a total of 45 constituents, mainly including flavonoids and phenylpropanoids as well as a small number of amino acids, and determined that 39 active components and 130 targets are related to neuroprotection. Further analysis identified the main active ingredients such as rutin, neochlorogenic acid, and chlorogenic acid, all of which could reduce Aβ deposition in nematodes and slow down the rate of paralysis in transgenic nematodes. Conclusion: This study revealed the neuroprotective effects of MFB and identified its active components as rutin, neochlorogenic acid, and chlorogenic acid. They may play a role in reducing Aβ deposition by regulating the targets of GAPDH, TNF, IL6, INS, and TP53. This study provides a basis for further in-depth research on the mechanism of MFB to improve neurological diseases.
研究领域:
药理学
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神经科学
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中医药
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分析化学
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分子生物学
✓ 已验证
DOI
高影响因子
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