BIOMEDICAL CHROMATOGRAPHY
·
2020
·Vol. 34
·期 10
·e4919
·
IF 1.728
Xinchi Feng,Kun Wang,Xintong Hu,Liwei Chai,Shijie Cao,Liqin Ding,Feng Qiu
Rhizoma coptidis has been used for a long time in China owing to its anti-bacterial, anti-diabetes, anti-hyperlipidemia and anti-obesity activities. However, the in vivo biotransformation of Rhizoma coptidis is still unclear to date. In this study, a three-step strategy using UPLC-Q-TOF/MS was applied to clarify the in vivo absorbed constituents and metabolites in rats after oral administration of Rhizoma coptidis. First, alkaloids in Rhizoma coptidis extract were identified. Second, six abundant alkaloids (berberine, palmatine, coptisine, epiberberine, jatrorrhizine, and columbamine) were selected as representative prototypes and the metabolic fates of them in rats were investigated to obtain a database of Rhizoma coptidis -derived metabolites. Finally, the metabolic profiles of Rhizoma coptidis were fully elucidated based on the above-mentioned results. In summary, 29 alkaloids were identified in Rhizoma coptidis , and a database of Rhizoma coptidis -derived metabolites was obtained with 144 characterized metabolites. A total of 89 xenobiotics including 12 absorbed constituents and 77 metabolites were identified in dosed rat biosamples. Major metabolic pathways of Rhizoma coptidis were hydroxylation, reduction, methylation, demethylation, demethylenation, desaturation, glucuronidation and sulfation. This is the first systematic study on the in vivo absorbed constituents and metabolic profiling of Rhizoma coptidis and will be beneficial for its further studies.
研究领域:
药理学
·
分析化学
·
代谢组学
✓ 已验证
产品关联
DOI
PubMed
高影响因子
JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS
·
2022
·
IF 3.571
Yan Su,Lin Tao,Xiaoli Zhang,Xianjie Sheng,Qin Li,Wenying Fei,Tao Yin,An Kang,Jiye Aa,Guangji Wang
Dalitong Granules , a potent gastrointestinal motility promoting traditional Chinese medicine, is used to treat functional dyspepsia clinically. It shows good effect on alleviating gastrointestinal motility disorders and has a broad prospect of clinical application. However, there is no comprehensive study on its in vivo and in vitro chemical analysis. UPLC-Q-TOF-MS combined with the non-targeted characteristic filter analysis and in silico prediction strategies (NCFS) were used to deduce and identify the chemical components and in vivo metabolites in the bio-samples of rats following oral administration of Dalitong Granules . In this study, 108 chemical components were identified in Dalitong granules , including 50 flavonoids, 22 alkaloids, 13 terpenes, 11 organic acids, 10 coumarins and 2 volatile oils. In the plasma, tissue, urine and fecal samples of rats after administration of Dalitong granules , a total of 147 compounds were speculated (60 prototype compounds and 87 metabolites). The main metabolic pathways in vivo include methylation, demethylation, deglycosylation, hydrogenation, hydroxylation, sulfonation and glucuronidation as there are many flavonoids existing in Dalitong Granules . In conclusion, the chemical components and metabolites of Dalitong Granules were comprehensively identified by using a rapid and accurate analysis method, which laid a foundation for dissecting its bioactive substances. In addition, it provides a scientific basis for the in-depth study of the material basis of Dalitong Granules efficacy and its further comprehensive development and utilization.
研究领域:
药理学
·
分析化学
·
中药学
·
代谢组学
✓ 已验证
产品关联
DOI
PubMed
高影响因子
MOLECULES
·
2019
·Vol. 24
·期 13
·2380
·
IF 3.06
Dongshuai Shen,Ning Ma,Yajun Yang,Xiwang Liu,Zhe Qin,Shihong Li,Zenghua Jiao,Xiaojun Kong,Jianyong Li
Aspirin eugenol ester (AEE) is a novel compound that is formed from the esterification of aspirin (acetylsalicylic acid (ASA)) and eugenol. This study aimed to investigate the effects of AEE on blood stasis in rats and to characterize the underlying mechanisms using a plasma metabolomic study. The results indicate that AEE and ASA could modulate whole blood viscosity (WBV), plasma viscosity (PV), blood coagulation parameters, platelet count, platelet aggregation, lactate dehydrogenase (LDH), creatinine (CR) and the levels of thromboxane A2 (TXA2) and 6-keto prostaglandin F1α (6-keto-PGF1α). The metabolic profiles of the plasma samples from all groups were clearly separated in the score plots. Nineteen potential metabolites were selected and identified, and disordered levels of these metabolites could be regulated by AEE and ASA. Pathway analysis showed that the mechanism of action of AEE on blood stasis might be principally related to the metabolism of amino acid, fatty acid, energy and glycerophospholipid. The above results indicate that AEE protected the rats against blood stasis, and that this effect might have been caused by the anticoagulation activity of AEE and its abilities to maintain a balance between TXA2and PGI2, reduce blood viscosity, inhibit platelet aggregation and normalize the plasma metabolic profile.Keywords:blood stasis;AEE;aspirin;metabolomics;UPLC-Q-TOF/MS
研究领域:
药理学
·
代谢组学
·
药物化学
·
血液学
✓ 已验证
产品关联
DOI
PubMed
高影响因子
Heliyon
·
2023
·
IF 4
Lingling Song,Jian Xu,Yanqiong Shi,Hemiao Zhao,Min Zhang,Yuefei Wang,Ying Cui,Xin Chai
Febrile seizures (FS) are the most common type of seizures for children. As a commonly used representative cold formula for resuscitation, Zixue Powder (ZP) has shown great efficacy for the treatment of FS in clinic, while its active ingredients and underlying mechanism remain largely unclear. This study aimed to preliminarily elucidate the material basis of ZP and the potential mechanism for the treatment of FS through ultra-performance liquid chromatography coupled with quadrupole time-of-flight mass spectrometry (UPLC-Q-TOF-MS), network pharmacology, and molecular docking. UPLC-Q-TOF-MS was firstly applied to characterize the ingredients in ZP, followed by network pharmacology to explore the potential bioactive ingredients and pathways of ZP against FS. Furthermore, molecular docking technique was employed to verify the binding affinity between the screened active ingredients and targets. As a result, 75 ingredients were identified, containing flavonoids, chromogenic ketones, triterpenes and their saponins, organic acids, etc. Through the current study, we focused on 13 potential active ingredients and 14 key potential anti-FS targets of ZP, such as IL6, STAT3, TNF, and MMP9. Gene Ontology and Kyoto Encyclopedia of Genes and Genomes enrichment analysis showed that inflammatory response, EGFR tyrosine kinase inhibitor resistance, AGE-RAGE signaling pathway in diabetic complications, and neuroactive ligand-receptor interaction were the main anti-FS signaling pathways. Licochalcones A and B, 26-deoxycimicifugoside, and hederagenin were screened as the main potential active ingredients by molecular docking. In conclusion, this study provides an effective in-depth investigation of the chemical composition, potential bioactive components, and possible anti-FS mechanism of ZP, which lays the foundation for pharmacodynamic studies and clinical applications of ZP.
研究领域:
药理学
·
分析化学
·
神经科学
·
中医中药
✓ 已验证
DOI
高影响因子
FITOTERAPIA
·
2025
·
IF 2.6
Wenyuan Li,Lin Chen,Minpeng Li,Kaiye Peng,Xuemei Lin,Yifan Feng,Yun Zou,Xia Wu
In this study, the chemical constituents of branch bark and root bark of Morus alba L. were first qualitatively analyzed by UPLC-Q/TOF-MS. A total of 40 compounds were identified, including 20 flavonoids, 3 stilbenes, 1 phenolic acid, 1 alkaloid, 5 arylbenzofurans and 10 Diels-Alder adducts. Of these, 19 compounds were specific to the root bark, 10 to the branch bark, and 11 were common to both. Total phenolic and flavonoid contents were determined, and anti-inflammatory activities were evaluated. Ethyl acetate extracts of both significantly inhibited NO secretion, with the root bark showing a stronger effect than the branch bark. Chemical components of branch bark were further separated, and the anti-inflammatory activities of these isolated compounds were investigated. Eight compounds were isolated from the ethyl acetate extract of the branch bark of Morus alba L. . These compounds were able to inhibit the release of inflammatory factors, including NO, IL-6, and IL-1β, in a concentration-dependent manner. Among them, compounds SZP-1, SZP-6 and SZP-8 exhibited superior in vitro anti-inflammatory activity, comparable to the positive drug meloxicam at high concentrations. In addition, the quality standard of the branch bark of Morus alba L. was established for the first time according to the 2020 edition of the Chinese Pharmacopoeia. This study provides valuable insights into the medicinal value of the branch bark of Morus alba L. and promotes the comprehensive utilization of mulberry branch resources.
研究领域:
药理学
·
植物化学
·
分析化学
✓ 已验证
产品关联
DOI
PubMed
高影响因子
JOURNAL OF MASS SPECTROMETRY
·
2021
·Vol. 57
·期 1
·e4795
·
IF 1.982
Lili Song,Hongqing Yin,Rui Han,Jingfang Li,Ningning Ma,Yan Wang,Hong Guo
Du Zhong Formula (DZF), a traditional Chinese medicine formula derived from BeiJiQianJinYaoFang, is used to treat kidney deficiency and lumbago. In this study, ultra-high-performance liquid chromatography quadrupole time-of-flight mass spectrometer (UPLC-Q-TOF/MS) technique combined with pattern recognition analysis was applied for analysis of metabolic profiles of the bioactive components of the DZF in rat biological samples. In this experiment, a total of 73 compounds, including 53 prototype components and 20 metabolites, were identified tentatively in vivo compared with blank urine, plasma, feces, and cerebrospinal fluid (CSF). The prototype ingredients in DZF include terpenoids, gingerols, phenylpropanoids, alkaloids, phenanthrenes, bibenzyls, organic acids, and other ingredients. The metabolic pathways of DZF involved reduction, demethylation, hydroxylation, desugarization, deoxygenation, glucuronidation, sulfation, and methylation. The proposed method could develop an integrated template approach to analyze screening and identification of the bioactive components in plasma, urine, feces, and CSF after oral administration of herb medicines. Additionally, this investigation might provide helpful chemical information for further pharmacology and activity mechanism of DZF.
研究领域:
药理学
·
中医药
·
分析化学
·
代谢组学
✓ 已验证
DOI
PubMed
高影响因子
LWT-FOOD SCIENCE AND TECHNOLOGY
·
2024
·
IF 6
Linna Song,Xiaohan Sun,Baohui Shi,Weiming Yang,Wen Ma
Condensed tannins are essential components in red wines, which not only contribute to their astringency effect but also determine wine quality. However, the evolution of tannins during vinification and wine aging remains unclear. Hence, this investigation analyzed the chemosensory characteristics of condensed tannins and their astringency perception in Marselan, Cabernet Sauvignon and MerlotCanalysis of condensed tannins and their astringency perception in Marselan, Cabernet Sauvignon and Merlotred wine during an industrial-scale winemaking procedure, via both non-targeted UPLC–Q-ToF and QDA techniques. The results indicated that Marselan exhibited the highest total tannins content, galloylation, prodelphinidins and astringency intensity among the three studied varieties. 13 tannins molecules were found to be the key molecule tannins (VIP>1) during Marselan aging evolution, whereas 14 and 15 molecule tannins were revealed as the key (VIP>1) in Cabernet Sauvignon and Merlot wines, respectively. Furthermore, the sensory results demonstrated that, after aging for 9 months, the astringency sub-quality of Merlot wine evolved at a slower rate than the other two. Additionally, astringency intensity was significantly positively ( p < 0.001) correlated with total tannins, mDP, and (E)G% for all three varieties, while astringency sub-quality was significantly negatively ( p < 0.001) correlated with total tannins and (E)G%, according to a correlation analysis of chemosensory metabolomic results. For Marselan, Cabernet Sauvignon, and Merlot, respectively, DP5-C, DP1-C, and the majority of key tannins (VIP>1) significantly adversely correlate with astringency sub-quality.
研究领域:
食品科学
·
感官分析
·
葡萄栽培学
✓ 已验证
产品关联
DOI
高影响因子
Metabolomics
·
2022
·Vol. 18
·期 11
·1-12
·
IF 4.747
Yang Bo,Yin Hongqing,Wang Jianwei,Gan Jiali,Li Jingfang,Han Rui,Pei Ming,Song Lili,Yang Hongtao
Background Restless legs syndrome (RLS) is a neuromotor disorder, and dialysis patients are more likely to develop RLS. RLS often causes sleep disorders, anxiety and depression in patients. It will increase the risk of death and severely affect the life of patients. At present, RLS has not received enough recognition and attention, and the misdiagnosis rate can reach more than 10%. Methods The discovery set selected 30 peritoneal dialysis (PD) patients and 27 peritoneal dialysis patients with RLS (PD-RLS). A metabolomics method based on ultra performance liquid chromatography tandem quadrupole time-of-flight mass spectrometric method (UPLC-Q-TOF/MS) was used to analyze the differential metabolites of the two groups. 51 PD patients and 51 PD-RLS patients were included in the validation set. The receiver operating characteristic (ROC) analysis was used to evaluate the early diagnostic biomarkers, and the correlation between the differential metabolites and laboratory test indexes was analyzed to explore the biological function of the differential metabolites. Results Through the integrated analysis, four metabolites can be used as markers for the diagnosis of PD-RLS, including Hippuric acid, Phenylacetylglutamine, N,N,N-Trimethyl-L-alanyl-L-proline betaine and Threonic acid. Through ROC analysis, it is found that they can be used as a metabolic biomarker panel, and the area under the curve of this combination is more than 0.9, indicating that the panel has good diagnostic and predictive ability. Conclusion Metabolomics based on UPLC-Q-TOF/MS technology can effectively identify the potential biomarkers, and provide a theoretical basis for the early diagnosis, prevention and treatment on PD-RLS.
研究领域:
医学
·
代谢组学
✓ 已验证
DOI
PubMed
高影响因子
Separations
·
2022
·Vol. 9
·期 6
·140
·
IF 3.344
Xue Li,Wei Wang,Suling Sun,Junhong Wang,Jiahong Zhu,Feng Liang,Yu Zhang,Guixian Hu
A method for quantifying the anthocyanins in grapes was firstly developed by ultra-high performance liquid chromatography-quadrupole-time of flight mass spectrometry (UPLC-Q-TOFMS) combined with quantitative analysis of multi-components by single marker (QAMS). A total of 10 main anthocyanins were analyzed by using peonidin 3-O-glucoside as the reference standard. The accuracy of this method was evaluated by an established and validated external standard quantification method with 10 reference compounds. The standard method difference (SMDs) of the quantification results between QAMS and the external standard methodwasless than 15%. Furthermore, the QAMS method was used to analyzefour batches of grapes and the data was compared with those obtained using the external standard method. No significant difference wasobtained in the results obtained by both methods. These results indicated that the QAMS method could accurately determine the anthocyanins in grapes. This method can provide a basis to address the absence of reference standards for analyzing anthocyanins in other foods.
研究领域:
食品科学
·
分析化学
·
植物学
✓ 已验证
DOI
高影响因子
Food & Function
·
2025
·
IF 5.4
Jiapan Gan,Jiayan Xie,Xin Xu,Jiahao Ai,Sisi He,Jiafen Zou,Qiang Yu,Hongli Jin,yanfang liu,Xinmiao Liang
ZhangTouHong (ZTH), highly valuable edible-medicinal resource rich in bioactive flavonoids, lack of chemical composition and biological activities studies. In this work, a preparation process was developed to prepare flavonoid multi-components (FMC) from ZTH, which showed high efficiency and specificity, and increased total flavonoid content by 4.62-fold. Based on UPLC- Q-TOF- MS/MS and molecular networks, the FMC in ZTH were identified for the first time, with a total of 48 flavonoid compounds identified, including 3 potential new compounds. Moreover, the verification results of anti-aging activity demonstrated that FMC have excellent antioxidant activity and anti-aging capacity, extending nematodes lifespan by 21.65% and survival time of oxidative stress nematodes by 35.71%. In summary, this study established an efficient and scalable preparation process for preparing bioactive flavonoid components, and for the first time verified the anti-aging effect of ZTH FMC, providing the scientific basis for deep development and industrial application of this characteristic citrus resource.
研究领域:
天然产物化学
·
药用植物学
·
分子生物学
·
抗衰老研究
·
食品科学
·
分析化学
✓ 已验证
产品关联
DOI
PubMed
高影响因子
COMPUTERS IN BIOLOGY AND MEDICINE
·
2024
·
IF 7
Mengling Wang,Yongkang Wang,Lin He,Ju Huang,Yanying Tan,Wen Zhang,Zhinan Mei,Hui Xiong
Background Chrysanthemi Flos as a medicine food homology species is widely used in the prevention and treatment of diseases, whereas comprehensive research of its active compounds related to multi-pharmacological effects remains limited. This study aimed to systematically explore the active compounds through artificial intelligence-based target prediction and activity evaluation. Methods The information on compounds in Chrysanthemi Flos was obtained from six cultivars containing Gongju, Chuju, Huaiju, Boju, Hangbaiju, and Fubaiju, using UPLC-Q-TOF/MS. The main differential metabolites in six cultivars were also screened through the PLS-DA model. Then the potential targets of differential compounds were predicted via the DrugBAN model. Enrichment and topological analysis of compound-target networks were performed to identify key pharmaceutical compounds. Subsequently, the pharmacological effects of predictively active compounds were confirmed in vitro . Based on the active compounds, the pharmacological activities of Chrysanthemi Flos from the six origins were also investigated and compared for the further evaluation of medicinal quality. Results A total of 155 secondary metabolites were obtained from Chrysanthemi Flos . Among them, 26 differential components were screened, and 9 key pharmacological compounds with 1141 targets were identified. Enrichment analysis indicated the main pharmacological effects of Chrysanthemi Flos related to inflammation, oxidative stress, and lipid metabolism. In addition, 9 key pharmaceutical compounds were evaluated in vitro experiments, indicating the significant therapeutic effect in regulating inflammation, oxidative stress, and lipid metabolism. Conclusion This study successfully identified 9 key pharmaceutical compounds in Chrysanthemi Flos and predicted the pharmacodynamic advantages of six origins. The findings would provide improved guidance for the discovery of active constituents and the assessment of pharmacodynamic advantages of different geographical origins.
研究领域:
药理学
·
药物化学
·
人工智能
·
代谢组学
✓ 已验证
DOI
PubMed
高影响因子
MOLECULES
·
2019
·Vol. 24
·期 24
·4548
·
IF 3.06
Da Qing Yu,Xiao Jing Han,Ting Yu Shan,Rui Xu,Jin Hu,Wang Xing Cheng,Liang Ping Zha,Hua Sheng Peng
The accumulation of chemical constituents of some medicinal plants, such asPaeonia ostiiT. Hong et J. X. Zhang,Houpoëa officinalis(Rehder and E. H. Wilson) N. H. Xia and C. Y. Wu. andAtractylodes lancea(Thunb.) DC, can precipitate on the surface and form frosts after natural or artificial intervention. The characteristics of these three medicinal plants and their frosts were analyzed by light microscope, polarizing microscope, stereomicroscope, and metalloscope. The results of ordinary Raman ofP. ostiiandH. officinalisshowed that the frosts ofP. ostiimatched paeonol, while that ofH. officinalismatched magnolol and honokiol. InP. ostiiand its frost, 19 peaks were identified by UPLC-Q/TOF-MS, and the main component was paeonol. Eleven components were identified inH. officinalisand its frosts, and the main components were magnolol and honokiol.A. lanceaand its frosts were analyzed by gas chromatography-mass spectrometry (GC-MS), 21 were identified, and its main components were hinesol and β-eudesmol. These three medicinal plants accumulate compounds and precipitate frosts on the surface. The results show that the components of the frosts provide a basis for quality evaluation and research on similar medicinal plants, and reveals the scientific connotation of “taking the medicinal materials’ precipitated frosts as the best” ofP. ostii,H. officinalis, andA. lancea, to some extent.Keywords:Atractylodes lancea;chemical constituents;Houpoëa officinalis;Frosts;Paeonia ostii;UPLC-Q/TOF-MS;UPLC-Q Orbitrap;GC-MS
研究领域:
生药学
·
分析化学
·
药用植物研究
·
显微镜技术
✓ 已验证
产品关联
DOI
PubMed
高影响因子
危险品化学品经营许可证（带存储）