INTERNATIONAL JOURNAL OF ANTIMICROBIAL AGENTS
·
2026
·
IF 4.6
Rongrong Dong,Yifei Wang,Lei Song,Jiayin Wang,Chun Yang,Xufeng Ji,Qi Zhou,Hao Wang,Xinhua Guo,Jiancheng Xu
Background Carbapenem-resistant Escherichia coli (CREC) producing New Delhi metallo-beta-lactamase (NDM) poses a substantial threat to global public health. Prompt detection of CREC is essential for effective patient management and to curb the spread of resistance. Objective This study aims to establish a rapid and reliable detection method for NDM-producing CREC using matrix-assisted laser desorption ionization time-of-flight mass spectrometry (MALDI-TOF MS) in conjunction with machine learning (ML) techniques. Methods Clinical isolates of E. coli were collected from the First Hospital of Jilin University’s clinical laboratory from August 2018 to December 2022. PCR was employed to detect 23 prevalent resistance genes in the isolates. Protein profiles were analyzed by MALDI-TOF MS with a cooperative matrix consisting of (E)-propyl α-cyano-4-hydroxylcinnamylate (CHCA-C3) and α-cyano-4-hydroxycinnamic acid (CHCA). By comparative analysis of nine ML algorithms, the optimal Random Forest (RF) algorithm was identified and used to find the NDM specific ion peaks. Furthermore, the NDM gene was cloned into the standard E. coli strain ATCC 25922 to verify the reliability of these specific peaks. Results A total of 154 E. coli strains were categorized into three groups: 45 CREC strains, 58 extended-spectrum beta-lactamase (ESBL)-producing strains, and 51 non-CREC, non-ESBL strains. PCR amplification identified 12 resistance genes. The established ML model with RF algorithm exhibits excellent discriminative ability, achieving an AUC of 0.993 and an AP of 0.997. Four specific peaks ( m/z 5132, m/z 5209, m/z 6350, and m/z 6371) of NDM were identified using the cooperative matrix. In contrast, the traditional CHCA matrix revealed no specific peaks. Furthermore, the specific peaks at m/z 5132 and m/z 5209 were detected in the MALDI-TOF MS spectra of the recombinant E. coli strain ATCC 25922-PZY01/NDM, which directly correlated with the expression of the NDM gene. Conclusion The integration of MALDI-TOF MS with ML techniques, facilitated by the cooperative matrix approach, has enabled the swift and precise identification of NDM-producing CREC. This advancement significantly enhances the effectiveness of clinical management and the control of hospital-acquired infections.
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JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS
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2018
·
IF 2.831
Guoyong Xie,Qiuhong Xu,Ran Li,Lu Shi,Yu Han,Yan Zhu,Gang Wu,Minjian Qin
The dried flowers and inflorescences of Buddleja officinalis Maxim are used as traditional medicines in China, and aqueous extracts of the flowers have also been used since ancient times as a yellow rice colorant at local festivals. In this study, HPLC-Q-TOF-MS/MS was used to determine the overall chemical composition of this medicine-food plant. A total of 54 compounds, including 23 flavonoids, 19 phenylethanoid glycosides, 7 alkaloids and 5 other compounds, were detected in the methanol extracts of the herb using this method. Among them, 35 compounds were found firstly in this herb. HPLC fingerprints were also developed, together with a method for the simultaneous quantification of 11 constituents that could be used for quality evaluation of B. officinalis . Fingerprint analysis, using 28 characteristic fingerprint peaks, was used to assess the similarities among 12 samples collected from different geographic areas and showed that the similarity was >0.900. Simultaneous quantification of 11 markers in B. officinalis was then performed to determine consistency of quality. Additionally, the total phenolic content and antioxidant capacity of extracts of the 12 samples of B. officinalis flowers were measured using spectroscopic methods. B. officinalis was found to have good antioxidant capacity and to be a potential natural antioxidant. The highest antioxidant capacity was found in the samples from Guizhou, Sichuan and Guangxi Province. Our results provide valuable information for further understanding and exploiting the herb.
研究领域:
生药学
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分析化学
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中药学
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Frontiers in Microbiology
·
2022
·
IF 6.064
Guo Penghao,Chen Jianlong,Tan Yiwei,Xia Li,Zhang Weizheng,Li Xiaojie,Jiang Yujie,Li Ruiying,Chen Chunmei,Liao Kang,Peng Yaqin
Background: Fusarium species are opportunistic causative agents of superficial and disseminated human infections. Fast and accurate identification and targeted antifungal therapy give help to improve the patients’ prognosis.Objectives: This study aimed to evaluate the effectiveness of matrix-assisted laser desorption ionisation time of flight mass spectrometry (MALDI-TOF MS) for Fusarium identification, and investigate the epidemiology and antifungal susceptibility profiles of clinical Fusarium isolates in Southern China.Methods: There were 95 clinical Fusarium isolates identified by DNA sequencing of translation elongation factor 1-alpha (TEF1α) and MALDI-TOF MS, respectively. Antifungal susceptibility testing of isolates was performed by broth microdilution according to the CLSI approved standard M38-A3 document.Results: Seven species complexes (SC) with 17 Fusarium species were identified. The most prevalent SC was the F. solani SC (70.5%, 67/95), followed by the F. fujikuroi SC (16.8%, 16/95). F. keratoplasticum within the F. solani SC was the most prevalent species (32.6%, 31/95). There were 91.6% (87/95) of isolates identified by MALDI-TOF MS at the SC level. In most of species, amphotericin B and voriconazole showed lower MICs compared to itraconazole and terbinafine. The F. solani SC showed higher MICs to these antifungal agents compared to the other SCs. There were 10.5% (10/95) of strains with high MICs for amphotericin B (≥8 μg/ml), terbinafine (≥32 μg/ml) and itraconazole (≥32 μg/ml) simultaneously, mostly focusing on F. keratoplasticum (9/10).Conclusion: MALDI-TOF MS exhibited good performance on the identification of Fusarium strains at the SC level. The F. solani SC was the most prevalent clinical SC in Southern China. The MICs varied significantly among different species or SCs to different antifungal agents.
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ANALYTICAL AND BIOANALYTICAL CHEMISTRY
·
2023
·Vol. 415
·期 14
·2775-2780
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IF 4.3
Jin Shanxia,Li Yaqin,Yang Liuquan,Li Wei,Zhou Ping
The affinity interactions between boronic acids and sugars have been successfully exploited in many fields, such as the sensing of saccharides, selective enrichment of glycoconjugates, and drug delivery. However, despite multiple techniques having been adopted to investigate the reaction of boronate affinity, the pathway of boronate esters formation under aqueous conditions remains controversial. We report a MALDI-MS approach to investigate the interactions between phenylboronic acid and monosaccharides in neutral aqueous solution by using polylevodopa as an innovative substrate instead of conventional matrix. A series of unusual tri-benzeneboronic esters were then revealed. The mass spectrometry data indicate that they bear a dibenzenepyroboronate cyclic ester moiety with seven-membered ring or eight-membered ring. With the aid of theoretical computations, their most likely geometrical structures are elucidated, and these tri-benzeneboronic esters are proposed to be formed via a boroxine binding monosaccharide pathway. This work provides more insight into the mechanism of boronate affinity interaction between boronic acid and sugars and proves the developed MALDI-MS approach is promising for studying interactions between small molecules. Graphical Abstract
研究领域:
分析化学
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理论化学
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糖化学
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JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS
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2019
·
IF 2.983
Runjing Zhang,Tao Huang,Qiuyu Zhang,Yufeng Yao,Changhui Liu,Chaozhan Lin,Chenchen Zhu
Intrahepatic cholestasis is a clinical syndrome of liver damage with systemic circulation and intrahepatic accumulation of excessive toxic bile acids without effective therapeutic methods so far. Xiaoyan Lidan Formula (XYLDF), a traditional Chinese prescription, has long been clinically applied for hepatobiliary disorders due to cholestasis. But its mechanism remains unknown. In this study, a non-targeted metabolomics approach based on UHPLC-Q-TOF-MS/MS combined with a bile acids (BAs) - targeted metabolomics approach based on UHPLC-MS/MS were performed to elucidate the functional mechanisms of XYLDF on α-naphthylisothiocyanate(ANIT)-induced intrahepatic cholestasis rats. The results showed that a total of 39 endogenous metabolites with significant difference (VIP > 1.00, P < 0.05) were identified as biomarkers of ANIT-induced intrahepatic cholestasis in rats. After treatment by XYLDF, 22 biomarkers were reversed to the control-like levels, which involved in primary BA biosynthesis, bile acid metabolism and excretion, steroids metabolism, retinol metabolism, starch and sucrose metabolism, inter conversions between pentose and glucoronate as well as arachidonic acid metabolism. Meanwhile, the results of contents variation of BAs in liver and serum showed that both hydrophilic and hydrophobic BAs were markedly increased in the model rats, while XYLDF treatment could restore the increase induced by ANIT, which suggested that one of the mechanisms of XYLDF on cholestasis referred to regulation of metabolic homeostasis of cholic acid.
研究领域:
药理学
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肝病学
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代谢组学
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中医药
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JOURNAL OF ETHNOPHARMACOLOGY
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2024
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IF 4.8
Li-Ying Han,Hao Yu,Shuai Wang,Yong-Rui Bao,Tian-Jiao Li,Ying Zheng,Xi Luo,Meng-Nan Jia,Qiang Zhang,Xian-Sheng Meng
Ethnopharmacological relevance Colorectal cancer (CRC) belongs to the category of intestinal wind, anal ulcer, abdominal mass and other diseases in traditional Chinese medicine (TCM). Floris Sophorae Powder (F.S), is a classical prescription is recorded in Puji Benshi Fang for the treatment of intestinal carbuncle. It has been incorporated into the prescriptions for the treatment of intestinal diseases and achieved remarkable results in modern medicine. However, the mechanism of F.S in the treatment of colorectal cancer remains unclear and requires further study. Aim of the study To investigate F.S in treating CRC and clarify the underlying mechanism. Materials and methods This study was based on Dextran Sulfate Sodium Salt (DSS) combined with Azoxymethane (AOM) induced CRC mouse model to clarify the pharmacological effects of F.S. The serum metabolomics was used to study the mechanism of action, and the chemical composition of F.S was found by UPLC-Q-TOF-MS. The rationality of serm metabolomics results was verified through the clinical target database of network pharmacology, and the upstream and downstream targets of related pathways were found. The mechanism pathway was verified by Western blot to clarify its mechanism of action. Results In vivo pharmacological experiments showed that F.S inhibited tumor growth and improved hematochezia. The vital signs of mice in the high-dose F.S group approached to those in the control group. A total of 43 differential metabolites were found to be significantly changed by serum metabolomics. F.S could modulate and recover most of the differential metabolites, which proved to be closely related to the KRAS/MEK-ERK signaling pathway. A total of 46 compounds in F.S were identified, and the rationality of serm metabolic pathway was verified by network pharmacology. Western blot results also verified that the expression of KRAS, E2F1, p-MEK and p-ERK were significantly decreased after F.S treatment. Conclusion Classical prescription Floris Sophorae Powder treat colorectal cancer by regulating KRAS/MEK-ERK signaling pathway.
研究领域:
药理学
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肿瘤学
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中医
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代谢组学
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信号转导
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Arabian Journal of Chemistry
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2024
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IF 5.3
Yuan Li,Jie Zhang,Jie-lin Zhang,Jin-ya Fan,Qian Zhao,Qi-qi Chu,Shi-hong Zhong,Rui Gu
Bang Jian has a long-standing history of medicinal use, noted for its detoxifying effects and the treatment of various fevers, laryngitis, and thermal illnesses. Presently, Gentiana veitchiorum and G. szechenyii are the predominant varieties utilized. However, comparative data on their chemical compositions remains scarce. In this study, employing UPLC-Q-TOF/MS metabolomics, conducted a comprehensive comparison of the chemical constituents in G. veitchiorum and G. szechenyii and assessed their antioxidant activities. Results indicated both varieties exhibit significant antioxidant capabilities, with G. szechenyii displaying superior efficacy. The IC 50 values for DPPH, Hydroxyl, and ABTS in G. szechenyii were determined to be 0.16, 0.48, and 0.80 mg/mL, respectively. Through UPLC-Q-TOF/MS, 56 compounds were identified, revealing notable differences in metabolite composition between the two species. 24 differential metabolites were identified as potential chemometric markers, facilitating the accurate differentiation of G. veitchiorum and G. szechenyii . Correlation analyses identified six compounds—depressine, szechenyin A, syringic acid, isoorientin-2′'-O-glucopyranoside, isoscoparin 2″-O-glucoside, and naringenin—as significant to the variance in antioxidant activity. These findings enhance our understanding of the phytochemical and antioxidant properties of G. veitchiorum and G. szechenyii , offering a theoretical foundation for their clinical application.
研究领域:
药用植物学
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分析化学
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生物化学
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BIOMEDICAL CHROMATOGRAPHY
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2021
·Vol. 35
·期 12
·e5177
·
IF 1.902
Qian-qian Pang,Ting Li,Ling-xian Liu,Dan-feng Shi,Xin-sheng Yao,Hai-bo Li,Yang Yu
Cimicifuga dahurica (Turcz.) Maxim, which is also regarded as the main origin of “Shengma” in the Chinese Pharmacopoeia , has been used as a cooling and detoxification agent for thousands of years. Our previous phytochemical investigations of C. dahurica extracts (CDEs) led to the isolation of a series of 9,19-cycloalkane triterpenoids and phenolic acids showing a potential anti-inflammatory activity. However, the chemical profiling of CDEs and the material basis of its anti-inflammatory effect in vivo has not been clarified. In the present study, the CDE chemical profile and prototype components in rat plasma were identified via ultra-performance liquid chromatography coupled with quadrupole time-of-flight mass spectrometry. As a result, a total of 106 components were identified or tentatively characterized in CDEs, including 54 triterpenoids, 35 phenolic acids, eight amides and nine other type constituents (39 compounds were confirmed with the reference standards). In addition, 20 prototype components (15 triterpenoids and five phenolic acids) were identified in rat plasma, which potentially related to the anti-inflammatory effects of CDEs. Moreover, the anti-inflammatory activities of the main prototype components were further evaluated by their inhibitory effects on the production of NO, as well as the expressions of iNOS and COX-2 in lipopolysaccharide-stimulated RAW264.7 cells, which indicated that 9,19-cycloalkane triterpenoids may play an anti-inflammatory role by down-regulating the expression of iNOS.
研究领域:
中药学
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药理学
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分析化学
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Materials Express
·
2024
·Vol. 14
·期 1
·131-137
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IF 0.7
Yang Jing,Luo Chunhua,Xiong Lihao,Fu Lichun,Luo Xiaohu,Gao Linxiao,Zhou Huang,Yang Lixia,Yang Fei,Zhen Deshuai
Ytterbium modified TiO2 nanoparticles (Yb@TiO2), synthesized by a sol–gel process, were employed as an efficient adsorbent and matrix for the analysis of Perfluorooctane sulfonate (PFOS) and Tetrabromobisphenol A (TBBPA) via surface-enhanced laser desorption/ionization
time-of-flight mass spectrometry (SELDI-TOF MS). The detection limits for PFOS and TBBPA are achievement with 0.01 pg ·mL−1. The results of the analysis of camellia oil samples show good recovery (80.3%–86.8%) with a low detection limit for TBBPA.
研究领域:
分析化学
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环境科学
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Frontiers in Pharmacology
·
2022
·
IF 5.988
Hongda Liu,Le Yang,Chunlei Wan,Zhineng Li,Guangli Yan,Ying Han,Hui Sun,Xijun Wang
Insomnia, whether chronic or intermittent, is a common central nervous system disease. Ciwujia Tablet (CWT) is a well-known traditional Chinese medicine (TCM) made from the extract of Eleutherococcus senticosus (Rupr. & Maxim.) Maxim. This medication is commonly used for treating insomnia in China, but the lack of in-depth research focused on the chemical ingredients of CWT creates a gap in knowledge regarding its effective constituents against insomnia. Considering that the therapeutic material basis, targets, and pathways related to this drug have not been fully investigated by scholars in the field, the focus of this study is on identifying the chemical ingredients or structural characteristics of CWT by the UPLC-Q-TOF-MS/MS technique. Besides, concepts of network pharmacology were also used to investigate the targets and pathways of CWT. An insomnia rat model was established by intraperitoneal injection of p-chlorophenylalanine, and the results were verified through various experiments. A total of 46 ingredients were identified in CWT, such as eleutheroside B, eleutheroside E, isofraxidin, and chlorogenic acid. Among them, 17 ingredients with good solubility, favorable gastrointestinal absorption, and high bioavailability were selected for network pharmacological analysis. It was concluded that CWT participated in the regulation of neurotransmitter levels, modulation of ion transport, neurotransmitter receptor activity, synaptic transmission, dopaminergic transmission and other essential processes. Results from the animal experiments showed that CWT can increase the content of inhibitory neurotransmitters 5-HT and GABA in the brain, reduce the synthesis of excitatory escalating transmitters DA and NE, shorten the sleep latency and prolong the sleep duration of insomnia rats. Furthermore, CWT could significantly alleviate the symptoms of insomnia in model rats. Identifying the chemical ingredients of CWT in this experiment is of great significance for exploring its potential curative effects, which provides a solid basis for further understanding the therapeutic value of this medication.
研究领域:
药理学
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中医药学
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神经科学
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分析化学
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FLAVOUR AND FRAGRANCE JOURNAL
·
2026
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IF 2.5
Hongyan Chen,Xian Chen,Na Wang,Xin Fan,Qi Zhang,Lunzhao Yi
Catimor coffee, an economically significant cultivar known for its disease resistance and high yield potential. By integrating headspace solid-phase microextraction gas chromatography time-of-flight mass spectrometry (HS-SPME-GC-TOF-MS) with relative odour activity value (ROAV) analysis, we systematically characterised the aroma compounds from four Yunnan and two Laotian production regions. A total of 183 dry aroma and 172 wet aroma compounds were identified, with ROAV analysis revealing significant geographical variations in both aroma profiles. Key odorants responsible for regional differentiation were identified and quantified. In dry aroma, ethyl isovalerate was established as the characteristic marker for fruity aroma in BS-1 samples, while LC-2 samples displayed a predominantly acidic profile. Wet aroma analysis showed PE-3 samples with strong floral, nutty and roasted characteristics, contrasted by Laos-6 samples exhibiting pronounced fruity, acidic and roasted notes. Critical odour-active compounds including furfuryl acetate (fruity), acetic acid (sour), along with 2-acetylpyrrole, difurfuryl ether and furfuryl alcohol (roasted) were quantitatively confirmed as major contributors to specific flavour attributes. The research establishes a comprehensive volatile compound database for Catimor coffee and elucidates the chemical foundation of regional aroma differences, providing scientific support for geographical origin authentication and quality enhancement in coffee production.
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ACS Omega
·
2020
·
IF 2.87
Yilong Liu,Xianan Zhang,Liuhuan Zhan,Chang Xu,Linxiao Sun,Huamin Jiang,Chongde Sun,Xian Li
The present study is to investigate the polyphenolic composition and in vivo antidiabetic effect of white-fleshed Chinese bayberry cultivar “Shui Jing”. By liquid chromatography quadrupole time-of-flight mass spectrometry (LC-Q-TOF-MS), 38 polyphenols were identified in the Shui Jing fruit extract (SJE), where proanthocyanidins (PAs), including epigallocatechin gallate (EGCG), as well as flavonols, including myricitrin and quercetrin, were the predominant ingredients. After a 5-week experiment, the SJE (200 mg/kg bodyweight) significantly reduced fasting blood glucose, elevated glucose tolerance, and insulin sensitivity in diabetic KK-Ay mice. It markedly attenuated bodyweight gain and decreased glycolipid metabolism-related markers including insulin, leptin, glucagon, triglyceride (TG), total cholesterol (TC), low-density lipoprotein cholesterol (LDL-c) and alanine aminotransferase (ALT) levels in mice. Liver weight and hepatic lipid accumulation were also significantly reduced by the SJE. Gene expressions of insulin 1 (INS1) and glycogen synthase kinase 3 β (GSK3b) were markedly inhibited while the hepatic phosphorylation of AMPKα was significantly increased in the liver of SJE-treated mice, indicating that the SJE may exert an antidiabetic effect through an AMPK-dependent pathway. In conclusion, white bayberry rich in PAs and flavonols may have great potential in the regulation of diabetes mellitus.
研究领域:
药理学
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营养学
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分子生物学
·
糖尿病研究
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危险品化学品经营许可证（带存储）