Dataset Information

UHPLC-Q-TOF-MS/MS-oriented characteristic components dataset and multivariate statistical techniques for the holistic quality control of Usnea.

ABSTRACT: The holistic quality evaluation of Traditional Chinese Medicine (TCM) is confronted with significant challenges due to its extreme chemical complexity. In this study, a sensitive strategy based on ultra-high-performance liquid chromatography-triple/time-of-flight mass spectrometry (UHPLC-Q-TOF-MS/MS) and chemometric analysis was established and validated for the qualitative and semi-quantitative analyses of characteristic components in Usnea. First, three mass spectrometry fragmentation patterns of phenolic acid standards were studied and summarized. Then, an extract of this herb was analyzed by the full-scan MS spectra and identified by extracted ion chromatography (XIC). Based on the abovementioned methods, a total of 38 compounds (8 dibenzofurans, 11 didepsides, 13 depsidones, and 6 mono-substituted phenyl rings) were identified. Subsequently, the qualities of Usnea samples from different regions were evaluated by the semi-quantitative analysis based on their relative peak areas. Furthermore, principal component analysis (PCA) was performed to compare the Usnea herbs and to find possible diagnostic chemical components. This novel and powerful strategy could provide a potential approach for the holistic quality control of TCM.

SUBMITTER: Jin Y

PROVIDER: S-EPMC9080115 | biostudies-literature | 2018 Apr

REPOSITORIES: biostudies-literature

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UHPLC-Q-TOF-MS/MS-oriented characteristic components dataset and multivariate statistical techniques for the holistic quality control of <i>Usnea</i>.

Jin Yiran Y Ma Yinghua Y Xie Weiwei W Hou Ludan L Xu Huijun H Zhang Kerong K Zhang Lantong L Du Yingfeng Y

RSC advances 20180424 28

The holistic quality evaluation of Traditional Chinese Medicine (TCM) is confronted with significant challenges due to its extreme chemical complexity. In this study, a sensitive strategy based on ultra-high-performance liquid chromatography-triple/time-of-flight mass spectrometry (UHPLC-Q-TOF-MS/MS) and chemometric analysis was established and validated for the qualitative and semi-quantitative analyses of characteristic components in <i>Usnea</i>. First, three mass spectrometry fragmentation p ...[more]

PMID: 35539471

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Project description:Gout Party is a Chinese medicine prescription composed of Aconiti Lateralis Radix Praeparaia, Aconiti Radix Cocta, Cremastrae Pseudobulbus Pleiones Pseudobulbus, Smilacis Glabrae Rhizoma, Rehmanniae Radix, and Glycyrrhizae Radix et Rhizoma, which can relieve joint pain caused by gouty arthritis (GA) and rheumatoid, and has a therapeutic effect on acute gouty arthritis (AGA). However, little information is available on the molecular biological basis and therapeutic mechanism of Gout Party for the treatment of AGA. AGA model was established by injecting sodium urate, and colchicine served as a positive control drug. We established a metabolomic method based on ultra-high-performance liquid chromatography-tandem quadrupole/time-of-flight mass spectrometry (UHPLC-Q-TOF/MS) to analyze the plasma samples of model group rats and blank group rats. Multiple statistical analyses, including principal component analysis (PCA) and partial least square discrimination analysis (PLS-DA), were used to examine metabolite profile changes in plasma samples. Finally, we identified 2-ketobutyric acid, 3-hexenedioic acid, but-2-enoic acid, and so on; 22 endogenous metabolites associated with AGA. After successful molding, we found that 2-ketobutyric acid, 3-hexenedioic acid, but-2-enoic acid, argininic acid, galactonic acid, lactic acid, equol 4'-O-glucuronide, deoxycholic acid glycine conjugate, glycocholic acid, sphinganine 1-phosphate, LPE (0:0/20:3), LPE (0:0/16:0), LPC (15:0) decreased significantly (p < 0.05 or p < 0.01), alanine, erythrulose, 3-dehydrocarnitine, m-methylhippuric acid, 3-hydroxyoctanoic acid, p-cresol sulfate, estriol 3-sulfate 16-glucuronide, 10-hydroxy-9-(phosphonooxy)octadecenoate, docosahexaenoic acid increased significantly (p < 0.05 or p < 0.01). After Gout Party treatment, 14 biomarkers had a tendency to normal conditions. These above biomarkers were mainly involved in fatty acid metabolism, bile acid metabolism, amino acid metabolism, and energy metabolism pathways. These results suggested that Gout Party exerted therapeutic effects of treating AGA by improving energy metabolism disorder and amino acid metabolism dysfunction, and attenuating fatty acid metabolism abnormal and inflammation. The results of this experiment provided a reference for revealing the metabolic mechanism produced by Gout Party in the treatment of AGA, but the subsequent studies need to be further improved and supported by relevant cell experiments and clinical experiments.

Dataset Information

UHPLC-Q-TOF-MS/MS-oriented characteristic components dataset and multivariate statistical techniques for the holistic quality control of Usnea.

Publications

UHPLC-Q-TOF-MS/MS-oriented characteristic components dataset and multivariate statistical techniques for the holistic quality control of <i>Usnea</i>.

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