JOURNAL OF CHROMATOGRAPHY B-ANALYTICAL TECHNOLOGIES IN THE BIOMEDICAL AND LIFE SCIENCES
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2019
·
IF 2.813
Bixia Huang,Xuewen Hu,Jiancheng Wang,Ping Li,Jun Chen
Hyperuricemia strongly correlates with an increased risk of the development of gout, and cardiovascular and kidney diseases, etc. Er Miao Wan (EMW) is a classical traditional Chinese medicine (TCM) formula extensively used for the treatment of hyperuricemia and gout. However, the global components and action mechanism of the formula are still unknown. Here, the chemical constituents of EMW extract were identified by ultra-high performance liquid chromatography quadrupole-time-of-flight mass spectrometry (UPLC-Q-TOF/MS) and gas chromatography–mass spectrometry (GC–MS). A total of 24 alkaloids, 15 organic acids, 4 terpenoids , 3 lactones , 3 glycosides , 46 volatile constituents and 3 other compounds were tentatively identified from the EMW extract. Additionally, based on the hyperuricemic rat model induced by long-term high-fructose feed, a GC–MS based metabolomics approach was conducted to holistically assess the mechanism of EMW. Principal component analysis (PCA) and orthogonal partial least squares-discriminant analysis (OPLS-DA) were applied for screening differential metabolites. A total of 21 metabolites that markedly changed in hyperuricemic rats were identified. Further univariate analysis showed that 9 differential metabolites among them were profoundly reversed by EMW intervention. Metabolic pathway analysis revealed that the variations of these metabolites were mainly associated with glycerolipid metabolism, amino acid metabolism, primary bile acid metabolism, taurine and hypotaurine metabolism and purine metabolism. It was inferred that EMW possibly induced its anti-hyperuricemic effect through restoring multiple disturbed pathways to the normal state. This study could assist with elucidating the potential mechanisms of EMW.
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PubMed
高影响因子
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
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2019
·Vol. 20
·期 16
·3875
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IF 4.183
Meng Pan,Qicheng Lei,Ning Zang,Hong Zhang
The discovery of medicinal plants is crucial for drug development.Eucalyptus globulusleaves are used as a traditional medicine in many areas of world due to herbicidal and insecticidal activity. While natural products are difficult to be separated and activity assayed, a new approach is needed to predict the active ingredients therein. In this study, a new method for screening active compounds extracted fromE. globulusleaves was developed by GC-MS/MS and UPLC-MS/MS combined with molecular docking technology. Predicted compounds with high activity were proposed. Firstly, 35 volatile compounds and 34 aqueous extracted compounds were extracted fromE. globulusleaves, and identified by GC-MS/MS and UPLC-MS/MS. The herbicidal receptor (1BX9) was then docked with the identified compounds by docking software, evaluated by docking models and seven scoring functions. The results showed that gallic acid had a strong inhibitory activity of 1BX9, which was speculated to be the main reason for the inhibitory effect ofE. globulusleaves. Finally, allelopathic tests of gallic acid, citric acid, and isopulegol were carried out on grass seeds to verify its inhibitory activity against herbicide receptor 1BX9. The results show that the method can screen compounds with specific activity from a complex system of medicinal plants, which is very important for the screening of new active ingredients, confirmation of new medicinal ingredients, and the in-depth development of animal and plant medicines.Keywords:Eucalyptus globulus;GC-MS/MS;UPLC-MS/MS;molecular docking;allelopathic test
研究领域:
植物化学
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药物开发
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生物信息学
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MICROCHEMICAL JOURNAL
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2026
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IF 5.2
Rongqiao Chen,Wei Chen,Ming Liang,Junpeng Hu,Ruifang Fan,Guoshan He,Yanping Xian
Liquid crystal monomers (LCMs) are emerging environmental contaminants with bioaccumulation potential and health risks. Chinese herbal medicines, susceptible to LCM uptake during cultivation or processing, represent a potential human exposure route. However, reliable methods for analyzing LCMs in these complex matrices are lacking. Herein, a modified QuEChERS method coupled with gas chromatography–tandem mass spectrometry (GC–MS) was developed for the determination of 10 LCMs in herbal medicines. Samples were extracted with dichloromethane and cleaned up using mixed sorbents (N-propyl ethylenediamine and octadecylsilane). The method showed excellent linearity (2.0–200.0 μg/L, r 2 > 0.999), with limits of detection and quantification of 0.5–2.0 μg/kg and 1.0–5.0 μg/kg, respectively. Mean recoveries across three spike levels in different matrices ranged from 75.0% to 112.9%, with relative standard deviations of 2.0–8.5% ( n = 6). In the analysis of 26 real herbal medicines samples, LCMs were detected in mulberry leaf and Salvia miltiorrhiza , indicating a detection frequency of 7.7% and potential contamination in herbal medicines. This reliable and practical method is suitable for routine monitoring of LCM residues in various herbal products.
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FOOD CHEMISTRY
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2026
·
IF 10.4
Chenxi Gao,Weiwei Wu,Zhiqiang Zheng,Zhihui Wang,Yao Yang,Biyun He,Yan Huang,Shixian Cao,Shuntian Yu,Zhidan Chen,Weijiang Sun
Pleasantness-related aroma compounds in Purple-Leaf White Tea were identified by GC-MS and sensory evaluation. • Six key volatiles were identified as major contributors to aroma pleasantness in Purple-Leaf White Tea. • Molecular docking predicted favorable interactions between key aroma compounds and ADORA2A. • Multi-compound aroma mixtures showed greater pleasantness than individual aroma compounds. • This study provides a hypothesis-generating framework linking aroma composition to pleasantness perception. Pleasant aroma is a defining sensory trait of Purple-Leaf White Tea (PWT), strongly influencing consumer preference, yet its key chemical contributors remain poorly understood. Using GC–MS combined with comprehensive sensory evaluation, six key aroma compounds—cedrol, β-ionone, geranylacetone, α-terpineol, β-cyclocitral, and (−)-terpinen-4-ol—were identified as major contributors to perceived pleasantness. Sensory analysis revealed significant differences among individual compounds, while their mixture exhibited enhanced pleasantness compared with single compounds. Molecular docking predicted that individual compounds bind to ADORA2A (−6.5 to −5.2 kcal/mol), mainly via hydrophobic interactions. The six-compound mixture showed a markedly lower predicted binding energy (−21.86 kcal/mol). Omission tests indicated that cedrol and α-terpineol contributed substantially to mixture pleasantness, whereas geranylacetone was associated with reduced pleasantness. These findings provide computational support for potential interactions between key aroma compounds and ADORA2A and offer a hypothesis-generating framework for understanding aroma-associated pleasantness in PWT.
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CHINESE JOURNAL OF ANALYTICAL CHEMISTRY
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2025
·
IF 1.3
Kewei Wang,Xilong Qian,Ying Zhang,Zheng Liu,Weihua Zhang,Liu Zhou,Yanqiong Pan,Liwen Zheng,Fang Fang,Yang Zhang,Yehuang Wang,Bin Jiang,Shengjin Liu
Yuhuang Shengji ointment (YSO) is a traditional Chinese medicine clinical prescription from Professor Wang Yehuang, a famous Chinese medicine professor in Jiangsu Province China.It is used for the treatment of postoperative healing of anal fistula in clinic practice. It is composed of Corydalis Rhizoma, Radix Sanguisorbae Carbonisata, Natrii Sulfas, Alumen Ustum, Plant Soot and Borneolum. It has the effects of eliminating dampness, astringing sores, hemostasis, pain relief, detumescence and muscle regeneration. According to the characteristics that YSO mainly contains inorganic, organic and volatile components, the comprehensive quality control of the ointment was achieved by different analytical methods. The organic components in the ointment were qualitatively analyzed by UPLC-Q-TOF-MS to determine the main chemical components. HPLC fingerprint of the organic components of the ointment was further established. ICP-MS technology is used to analyze the inorganic elements in ointment, which provides data support for the quality control of inorganic components. The Flash GC e-nose is used for rapid detection of volatile substances in ointment, and the fingerprint of volatile components is established. The comprehensive use of these analytical techniques not only reflects the overall chemical characteristics of the ointment, but also helps to evaluate the consistency between different batches of products. This study successfully established a comprehensive quality analysis method, which provided a basis for the quality control of YSO. At the same time, it provides a more comprehensive quality control strategy for ointment which mainly contains organic, inorganic and volatile components.
研究领域:
中药学
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分析化学
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高影响因子
ACS Food Science & Technology
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2025
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IF 2.8
Yan Cui,Lin Zhu,Haitao Shang,Xiaoting Xuan,Xudong Lin,Shanqiao Chen
This research characterized the nonvolatile and volatile flavor compounds of five representative honey peach cultivars (Chiyue, Hujingmilu, Baili, Liangfang, and Yulu) from Fenghua City using HPLC and GC-IMS, coupled with multivariate analysis. Total soluble solids (TSS), titratable acid (TA), TSS/TA ratio, pH, and total phenolic content varied significantly among cultivars. Liangfang had the highest sugar levels, contributing to its elevated sweetness. A total of 33 volatiles were identified, with ethyl acetate, hex-2-enal, and hexanal dominating. The cultivars were grouped into three clusters based on their volatile profiles. Thirteen key aroma compounds (relative odor activity value >1) were identified. Chiyue and Hujingmilu had high levels of limonene and isobutyl acetate, while Baili exhibited green notes from hex-2-enal and 2-methylbutanal. Yulu showed the highest levels of (E)-2-hexenyl acetate, ethyl hexanoate, ethyl 2-methylbutyrate, hexanal, and linalool with fruity, green, and floral aromas. This research provides insights for peach flavor analysis and breeding.
研究领域:
食品化学
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分析化学
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园艺科学
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风味分析
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植物育种
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高影响因子
ACS Food Science & Technology
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2025
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IF 2.8
Zhimei Fan,Danni Zhang,Xueqian Guo,Yiwen Zhu,Panpan Chen,Chenxi Qiu,Ninglong Zhang,Jian Zhang,Liqiong Niu,Xichang Wang,Yuan Liu
Clanis Bilineata larva (CBL) is a unique Chinese insect delicacy in Jiangsu Province, which is known for its umami taste and high protein nutrition. To develop its desired flavor, the quantitative descriptive analysis (QDA) combined with high throughput instruments were applied to analyze the sensory attributes and compounds of raw, boiled and roasted CBLs. Through QDA, cooked CBLs showed higher meaty odor intensities than Raw CBL significantly (p < 0.05). Compared with boiled CBL, the roasting process could generate the roasted meaty/beany odors and umami/savory taste while reducing the negative effects of grassy/boiled vegetable/earthy odors and bitter taste. Pearson correlation analyses results showed that meaty odor was highly correlated with compounds produced by fatty acid degradation such as hexanal and 1-octen-3-ol. Meanwhile, histidine was highly correlated with bitter and adenosine monophosphate was highly correlated with umami. The taste and odor of cooked CBLs are mainly formed from the lipid degradation, protein degradation and nucleotide degradation. This study provides insights to use a proper cooking process to develop consumer-friendly CBL products.
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RSC Advances
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2023
·Vol. 13
·期 4
·2635-2648
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IF 3.9
Ying Li,Yingxin Tian,Qixue Wang,Xinyi Gu,Long Chen,Yiqun Jia,Shan Cao,Ting Zhang,Mingmei Zhou,Xiaojun Gou
Gynura segetum (Lour.) Merr. (GS), has been widely used in Chinese folk medicine and can promote circulation, relieve pain and remove stasis. In recent years, the hepatotoxicity caused by GS has been reported, however its mechanism is not fully elucidated. Metabolomic techniques are powerful means to explore the toxicological mechanism and therapeutic effects of traditional Chinese medicine. The purpose of this study was to establish a serum metabolomics method based on Gas Chromatography-Mass Spectrometry (GC-MS) to explore the hepatotoxicity mechanism of different exposure times and doses of GS in rats. Sprague Dawley (SD) rats were administered daily with distilled water, 7.5 g kg−1 GS, or 15 g kg−1 GS by intragastrical gavage for either 10 or 21 days. The methods adopted included enzyme-linked immunosorbent assay (ELISA), Hematoxylin and Eosin (H&E) staining and GC-MS-based serum metabolomics. Serum biochemistry analysis showed that the levels of alanine aminotransferase (ALT), aspartate aminotransferase (AST), triglycerides (TG), total bilirubin (TBIL) and total bile acid (TBA) significantly (P < 0.05) increased while the levels of albumin (ALB) and high-density lipoprotein (HDL) significantly (P < 0.05) decreased in GS-treated groups, compared with the control group. Interestingly, the ALT, AST, TG and ALB levels changed in a time- and dose-dependent manner. The results of H&E staining showed the degree of liver damage after administration of GS gradually deepened with the extension of administration time and the increase of the dose. According to the results of metabolomics analysis, 26 differential metabolites were identified, which were involved in 8 metabolic pathways including phenylalanine metabolism, glyoxylic acid and dicarboxylic acid metabolism and so on. Meanwhile, the number of differential metabolites in different GS-treated groups was associated with GS exposure time and dose. Therefore, we concluded that GS might induce hepatotoxicity depending on the exposure time and dose.
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PubMed
高影响因子
ENVIRONMENTAL POLLUTION
·
2023
·
IF 8.9
Yifan Hong,Xiazhu Zhou,Qi Li,Jing Chen,Yuexin Wei,Siyuan Wang,Xiangqin Zheng,Jie Zhao,Chengjun Yu,Jun Pei,Jie Zhang,Chunlan Long,Lianju Shen,Shengde Wu,Guanghui Wei
Di (2-ethylhexyl) phthalate (DEHP), one of phthalic acid esters, has been widely used in daily products. Its main metabolite, mono (2-ethylhexyl) phthalate (MEHP) was reported to possess higher testicular toxicity than DEHP. To explore the precise mechanism in MEHP-induced testis damage, multiple transcriptomic sequencing was employed in spermatogonia cell line GC-1 cells treated with MEHP (0, 100, and 200 μM) for 24 h. Integrative omics analysis and empirical validation revealed that Wnt signaling pathway was downregulated and wnt10a , one of hub genes, may be the key player in this process. Similar results were observed in DEHP-exposed rats. MEHP-induced disturbance of self-renewal and differentiation was dose-dependent. Moreover, self-renewal proteins were downregulated; the differentiation level was stimulated. Meanwhile, GC-1 proliferation was decreased. Stable transformation strain of wnt10a overexpression GC-1 cell line constructed from lentivirus was utilized in this study. The upregulation of Wnt10a significantly reversed the dysfunction of self-renewal and differentiation and promoted the cell proliferation. Finally, retinol, predicted to be useful in CONNECTIVITY MAP (cMAP), failed to rescue the damage caused by MEHP. Cumulatively, our findings revealed that the downregulation of Wnt10a induced the imbalance of self-renew and differentiation, and inhibition of cell proliferation in GC-1 cells after MEHP exposure.
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PubMed
高影响因子
MOLECULES
·
2022
·Vol. 27
·期 10
·3253
·
IF 4.927
Qian Zhang,Chukwunonso P. Okoli
A new solid-phase extraction (SPE) method for the extraction, enrichment, and analysis of eight polybrominated diphenyl ethers (PBDEs) in water was developed. The current approach involves using a cross-linked starch-based polymer as an extraction adsorbent and determining the PBDE analytes of interest using gas chromatography-mass spectrometry in negative chemical ionization mode (GC-NCI-MS). The starch-based polymer was synthesized by the reaction of soluble starch with 4,4′-methylene-bis-phenyldiisocyanate as a cross-linking agent in dry dimethylformamide. Various parameters impacting extraction efficiencies, such as adsorbent quantity, sample volumes, elution solvents and volumes, and methanol content, were carefully optimized. The 500 mg of starch-based polymer as an adsorbent used to extract 1000 mL of spiked water, presented high extraction recoveries of eight PBDEs. The linearity of the extraction process was investigated in the range of 1–200 ng L−1for BDE-28, 47, 99, 100, and 5–200 ng L−1for BDE-153, 154, 183, and 209, with coefficients of determination (r2) exceeding 0.990 for all PBDEs. The limits of detection (LODs) ranged from 0.06 to 1.42 ng L−1(S/N = 3) and the relative standard deviation values (RSD) were between 3.6 and 9.5 percent (n= 5) under optimum conditions. The method was successfully used to analyze river and lake water samples, where it exhibited acceptable recovery values of 71.3 to 104.2%. Considering the excellent analytical performance and comparative cost advantage, we recommend the developed starch-based SPE method for routine extraction and analysis of PBDEs in water media.Keywords:PBDEs;starch-based polyurethane polymer;SPE;GC-NCI-MS
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Sustainable Chemistry and Pharmacy
·
2022
·
IF 5.464
Yao Chen,Fangxiang Xu,Mingmei Pang,Xiangzi Jin,Huihao Lv,Zuguang Li,Mawrong Lee
In recent years, deep eutectic solvents (DESs) as green and sustainable solvents have been widely used in the effective extraction of natural products. Usually, DESs are synthesized by heating and stirring method which takes a long time and energy. In this case, a microwave assisted preparation technique was used to form DESs for saving time and energy. And the DESs as pretreatment solvents were combined with microwave-assisted hydrodistillation (MAHD) for the extraction of essential oils (EOs) from the clove buds in this work. The maximum essential oils yield of 4.60% was obtained with the microwave power of 600 W, the pretreatment time of 5 min and the hydrodistillation time of 40 min using a deep eutectic solvent composed of choline chloride and lactic acid (molar ratio with 1:2). In addition, the essential oil was analyzed by gas chromatography-mass spectrometry (GC-MS), a total of 40 compounds were identified. Compared with MAHD, water-based MAHD and traditional hydrodistillation (HD), the content and composition of essential oil extracted by DES-based MAHD were higher. Thus, the combination of deep eutectic solvents with a microwave-assisted technique in this study provided an eco-friendly way of extracting essential oils.
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LWT-FOOD SCIENCE AND TECHNOLOGY
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2021
·
IF 4.952
Hui Hou,Chang Liu,Xiaoshuo Lu,Donglu Fang,Qiuhui Hu,Yuyu Zhang,Liyan Zhao
New insight was systematically elucidated on variations of overall flavor characteristics in shiitake mushrooms ( Lentinula edodes ) affected by different drying techniques (hot air-drying (HD), vacuum freeze-drying (VFD), and VFD combined with HD (VFD-HD)). The volatile fingerprints of shiitake mushrooms were successfully established by headspace-gas chromatography-ion mobility spectrometry (HS-GC-IMS), and taste profiles and concentrations of non-volatile substances in mushrooms were analyzed. Comparison of aroma fingerprints associated with three drying approaches demonstrated that HD caused considerable losses of volatile compounds except for volatile acids, while VFD and VFD-HD preserved aroma compounds effectively. By application of PLSR analysis, strong “seasoning-like” and “fruity” aromas of VFD-HD mushrooms were closely correlated with 2,6-dimethylpyrazine and esters respectively. Additionally, the umami intensity of VFD-HD mushrooms was similar to HD samples and significantly higher than VFD ones. Furthermore, the correlation between the electronic tongue and sensory attributes was explored. The results obtained from this study revealed that VFD-HD could combine the advantages of single HD and VFD, producing high flavor quality mushroom products.
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危险品化学品经营许可证（带存储）