COMPUTERS IN BIOLOGY AND MEDICINE
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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
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药物化学
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人工智能
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代谢组学
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DOI
PubMed
高影响因子
MOLECULES
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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
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分析化学
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药用植物研究
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显微镜技术
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产品关联
DOI
PubMed
高影响因子
Foods
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2024
·Vol. 13
·期 14
·2242
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IF 4.7
Ting Cai,Nan Hai,Peng Guo,Zhi Feng,Yu Zhang,Jing Wang,Zhipeng Yu,Huan Liu,Long Ding
The objective of this study was to investigate the umami characteristics of soy sauce using electronic tongue evaluation and amino acid composition and matrix-assisted laser desorption ionization–time of flight mass spectrometry (MALDI−TOF MS) analysis. The soy sauce peptides were isolated from soy sauce using XAD−16 macroporous resin combined with ethanol solution. The results showed that the soy sauce peptide fraction eluted by 60% ethanol (SS−60%) exhibited a prominent umami taste, and the umami scores were highly positively correlated with the amino acid nitrogen contents of soy sauces. The umami scores of SS−60% were significantly positively correlated with the contents of free amino acids. Especially, Phe showed the highest positive correlation with the umami scores. In addition, five characteristic ion peaks withm/zat 499, 561, 643, 649, and 855 were identified in the peptide mass fingerprinting. Therefore, this study provides new insights into the umami characteristics for the taste evaluation and reality identification of soy sauce.
研究领域:
食品科学
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分析化学
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感官评价
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产品关联
DOI
PubMed
高影响因子
Frontiers in Pharmacology
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2024
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IF 4.4
Tong Qingheng,Yao Weifeng
Diabetic nephropathy (DN) is the main cause of end-stage renal disease worldwide and a major public issue affecting the health of people. Therefore, it is essential to explore effective drugs for the treatment of DN. In this study, the traditional Chinese medicine (TCM) formula, Zhijun Tangshen Decoction (ZJTSD), a prescription modified from the classical formula Didang Decoction, has been used in the clinical treatment of DN. However, the chemical basis underlying the therapeutic effects of ZJTSD in treating DN remains unknown. In this study, compounds of ZJTSD and serum after oral administration in rats were identified and analyzed using ultra-high-performance liquid chromatography coupled with quadrupole time-of-flight mass spectrometry (UPLC-Q/TOF-MS). Meanwhile, a semi-quantitative approach was used to analyze the dynamic changes in the compounds of ZJTSD in vivo. UPLC-Q/TOF-MS analysis identified 190 compounds from ZJTSD, including flavonoids, anthraquinones, terpenoids, phenylpropanoids, alkaloids, and other categories. A total of 156 xenobiotics and metabolites, i.e., 51 prototype compounds and 105 metabolites, were identified from the compounds absorbed into the blood of rats treated with ZJTSD. The results further showed that 23 substances with high relative content, long retention time, and favorable pharmacokinetic characteristics in vivo deserved further investigations and validations of bioactivities. In conclusion, this study revealed the chemical basis underlying the complexity of ZJTSD and investigated the metabolite profiling and pharmacokinetics of ZJTSD-related xenobiotics in rats, thus providing a foundation for further investigation into the pharmacodynamic substance basis and metabolic regulations of ZJTSD.
研究领域:
药学
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分析化学
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药理学
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中药学
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产品关联
DOI
PubMed
高影响因子
FOOD CHEMISTRY
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2022
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IF 9.231
Shiye Lin,Haolin Zhang,Jesus Simal-Gandara,Ka-Wing Cheng,Mingfu Wang,Hui Cao,Jianbo Xiao
Quercetin is one of most important flavonoids in foods with multi-benefits for human health. The thermal processing is the main food processing approach. Here, the stability of quercetin in boiling water (100 °C) was investigated by UPLC-Q-TOF-MS-MS. With the increasing boiling time, quercetin gradually degraded, and the initial degradation time is 17.57 min and the half-degradation time is 169.72 min. The degradation mechanisms included oxidation, hydroxylation and nucleophilic attack cleavage. Combining the retention time and characteristic fragment ion information of the corresponding standards, the degraded products of quercetin in boiling water were identified as 3,4-dihydroxyphenylglyoxylate, 1,3,5-trihydroxybenzene, 3,4,5-trihydroxybenzoic acid and 2,4,6-trihydroxybenzoic acid. Moreover, 2,3-dihydro-2,3′,4′,5,7-pentahydroxy-3-oxoflavone, quercetin dimers and quinones were also formed.
研究领域:
食品科学
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分析化学
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药理学
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DOI
PubMed
高影响因子
JOURNAL OF ETHNOPHARMACOLOGY
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2017
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IF 2.981
Yi Chen,Pei-Dong Chen,Bei-Hua Bao,Ming-Qiu Shan,Kai-Cheng Zhang,Fang-Fang Cheng,Yu-Dan Cao,Li Zhang,An-Wei Ding
Ethnopharmacological relevance Rubia cordifolia is a common traditional Chinese medicine that promotes blood circulation and eliminates blood stasis , and has been used to cure diseases related to blood stasis syndrome (BSS) clinically for many years. It has been previously demonstrated that anti-thrombosis and pro-angiogenesis can improve BSS. However, the anti-thrombotic and pro-angiogenic activities of Rubia cordifolia have not been well investigated. Aim of study To determine the potential anti-thrombotic and pro-angiogenic activities of Rubia cordifolia and to elucidate the underlying mechanisms. In addition, the major chemical constituents of Rubia cordifolia extract (QC) were qualitatively analysed by UPLC-Q-TOF/MS to explore the association between pharmacological activity and chemical constituents. Material and methods The QC samples were composed of a 95% ethanol extract and an aqueous extract following extraction using 95% ethanol. UPLC-Q-TOF/MS was used to analyse the major chemical constituents of QC. For the anti-thrombotic experiment of QC, a phenylhydrazine (PHZ)-induced AB strain zebrafish thrombosis model was used. The zebrafish larvae were stained using O-dianisidine, and the heart and caudal vein of the zebrafish were observed and imaged with a fluorescence microscope. The staining intensity of erythrocytes in the heart (SI) of each group and the morphology of thrombus in the caudal vein were used to assess the anti-thrombotic effect of QC. For the pro-angiogenic assay of QC, the intersegmental blood vessel (ISV) insufficiency model of Tg(fli-1: EGFP)y1 transgenic zebrafish (Flik zebrafish), which was induced by the VEGF receptor tyrosine kinase inhibitor II (VRI), was used. The morphology of the intact ISVs and defective ISVs was observed to evaluate the pro-angiogenic activity of QC. The mechanism involved in promoting angiogenesis was studied with real-time PCR. Results A total of 12 components in QC were identified based on standard compounds and references, including nine anthraquinones and three naphthoquinones . After treatment with QC, the PHZ-induced thrombosis in AB strain zebrafish larvae decreased to a certain degree, which we believe was related to its dosages, and the therapeutic effect within the 50–200 µg/mL QC treatment groups was especially prominent (P < 0.01, P < 0.001) compared to that in the PHZ model group. Similarly, QC also recovered the loss of the ISVs, which was induced by VRI in Flik zebrafish larvae, which have a certain dose-effect relationship. The pro-angiogenic activity of QC was also conspicuous (P < 0.01, P < 0.001) compared to that of the VRI model group. The following real-time PCR assay proved that QC significantly restored the VRI-induced downregulation of vWF, VEGF-A, kdrl, and flt-1 in Flik zebrafish (P < 0.05, P < 0.01, P < 0.001). Conclusions A total of 12 compounds from QC were analysed by UPLC-Q-TOF/MS. The data of the pharmacological experiments demonstrated that QC presented anti-thrombotic and pro-angiogenic activities in zebrafish, and the principal active components were likely anthraquinones and naphthoquinones. Thus, the current study provided a theoretical basis for the clinical use of Rubia cordifolia as a traditional Chinese medicine in promoting blood circulation and eliminating stasis.
研究领域:
药理学
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民族药理学
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斑马鱼生物学
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传统中药
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化学分析
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产品关联
DOI
PubMed
高影响因子
Food Chemistry-X
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2023
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IF 6.1
Zhuoting Liu,Yunfang Ping,Lumei Zhang,Jingran Zhang,Ann Van Schepdael,Xu Wang
In this study, a ligand fishing method was developed to screen potential indoleamine 2,3-dioxygenase 1 (IDO1) inhibitors from coffee extracts by immobilization of IDO1 enzyme on amino-modified magnetic nanoparticles combined with UHPLC-Q-TOF-MS/MS analysis. Parameters including enzyme concentration, immobilization time, the pH of glutaraldehyde and the amount of magnetic nanoparticles were optimized. The results indicated that immobilized IDO1 could be reused 5 times and was stable during storage for 7 days. Several IDO1 ligands were captured by incubating immobilized IDO1 with coffee extract, of which 10 showed an obvious difference comparing to non-conjugated bare nanoparticles. In vitro inhibitory activity was further performed by CE analysis, in which ferulic acid and chlorogenic acid had better IDO1 inhibitory activity, with IC 50 value of 113.7 μM and 307.5 μM. These results demonstrate that this method provides an effective platform for identifying and screening IDO1 inhibitors from natural products.
研究领域:
生物化学
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药物化学
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分析化学
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产品关联
DOI
PubMed
高影响因子
INTERNATIONAL JOURNAL OF ANTIMICROBIAL AGENTS
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2026
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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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产品关联
DOI
PubMed
高影响因子
Food Chemistry-X
·
2026
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IF 9.2
Guili Huang,Yu Shi,Xinyao Quan,Qianshuo Shao,Su Yan,Siyao Sui,Jiajia Ma,Jiayu Qian,Weiming Chai,Yuning Wang
Volatile Organic Compounds (VOCs) are critical determinants of loquat flavor quality and cultivar differentiation, but comprehensive characterization and rapid detection remain challenging. This study aimed to establish a robust approach for discriminating three loquat cultivars and evaluating their flavor quality by integrating electronic nose (E-nose) technology and Comprehensive Two-Dimensional Gas Chromatography–Time-of-Flight Mass Spectrometry (GC × GC-TOF-MS). GC × GC-TOF-MS was used for VOC profiling, while E-nose was applied for rapid fragrance characterization, with orthogonal partial least squares-discriminant analysis (OPLS-DA) and correlation analysis performed to identify discriminatory compounds and sensor-VOC relationships. GC × GC-TOF-MS identified over 2000 volatile compounds across three loquat cultivars. OPLS-DA further screened 22 discriminatory VOCs with variable importance in projection (VIP) values >1, which contributed to aroma hierarchy shifts among cultivars. E-nose sensors W1W and W1S showed high sensitivity to floral-scent-related VOCs, serving as key factors for distinguishing fragrance quality. Notably, E-nose detection results exhibited good consistency with GC × GC-TOF-MS data, and W1W/W1S sensors were significantly positively correlated with key VOCs. These findings demonstrate that the integration of E-nose and GC × GC-TOF-MS offers complementary advantages for comprehensive VOC characterization and cultivar discrimination. The established approach provides a scientific basis for optimizing loquat quality standards by incorporating VOC-driven biochemical authenticity and a potential efficient method for rapid, non-destructive assessment of postharvest flavor quality in loquat cultivars. These results facilitate quality control and cultivar authentication in the fruit industry.
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产品关联
DOI
PubMed
高影响因子
LWT-FOOD SCIENCE AND TECHNOLOGY
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2026
·
IF 7.1
Qingqing Xu,Qian Zou,Lei Zheng,Dongming Lan,Menglei Yan,Weifei Wang,Yonghua Wang
A rapid, reduced-error sn -2 fatty acid determination method is vital. • A separation-free method for sn -2 fatty acid composition was built. • Validation for new method was done by comparison with conventional method. Positional distribution of fatty acids determines the nutritional value of edible oils, and can be reflected by the sn -2 fatty acid composition. Traditional determination methods generally involve three steps: hydrolysis, separation, and gas chromatography analysis. The separation process is complex and consumes large amounts of organic solvents. To address this issue, we developed a separation-free method. In this approach, triacylglycerol oils were first hydrolyzed by a sn -1,3 regioselective lipase, which retains the first step of the traditional method. The fatty acids originally esterified at the sn -2 position are retained and form 2-monoacylglycerol, and the 2-monoacylglycerol composition has conventionally been considered as the sn -2 fatty acid composition. However, we also took into account that the majority of 1-monoacylglycerol in the hydrolysate actually originate from acyl migration of 2-monoacylglycerol. We propose that the fatty acid composition of monoacylglycerols in the hydrolysate directly represents the sn -2 fatty acid composition. A UPLC-Q-TOF-MS-based method for directly determining the composition of monoacylglycerols was developed, with mass spectrometry parameters and formic acid concentration in the mobile phase optimized, followed by method validation. Finally, the new method was applied to various triacylglycerol oils and compared with the traditional method to confirm its validity.
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DOI
高影响因子
JOURNAL OF SEPARATION SCIENCE
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2026
·Vol. 49
·期 6
·e70464
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IF 3.6
Jiajie Wang,Jiong Chen,Xiaoyu Ju,Fendi Liu,Weili Yu,Lingling Huang,Jiexin Qiu,Shan Jia,Chunying Wang,Congkun Xiang,Qian Sun
Viscum coloratum (Kom.) Nakai, a widely distributed hemiparasitic medicinal plant in Asia, exhibits host-influenced metabolic traits that remain inadequately characterized. To further investigate this issue, an untargeted metabolomics approach was employed to comprehensively delineate host-dependent metabolic variation. Ultrahigh-performance liquid chromatography coupled with quadrupole time-of-flight mass spectrometry (UHPLC–Q-TOF-MS/MS), a powerful analytical platform for untargeted metabolomics, was used to examine samples collected from two host species in Hubei Province, China. Differential metabolites were screened through multivariate chemometric analysis and characterized using an integrated annotation strategy to ensure systematic and reliable identification. Sixty-eight differential constituents were annotated and mainly assigned to phenylpropanoids, polyketides, lipids and lipid-like compounds, and organic acids and derivatives. These classes represented the major metabolic groups associated with host-dependent variation among the samples analyzed in this study. Furthermore, an exploratory 2,2′-azinobis(3-ethylbenzothiazoline-6-sulfonic acid) (ABTS) assay revealed significant differences in antioxidant capacity between the two groups, suggesting that host plants may influence the pharmacologically relevant properties of V. coloratum . These findings highlight the importance of considering host factors in its quality control, provide a comprehensive framework for differential metabolite identification, and enhance the understanding of the metabolic characteristics of V. coloratum .
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DOI
PubMed
高影响因子
FLAVOUR AND FRAGRANCE JOURNAL
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2025
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IF 2
Hongyan Chen,Xingyu Miao,Xian Chen,Na Wang,Xin Fan,Qi Zhang,Wenjiang Dong,Lunzhao Yi
The Yunnan Province is the primary coffee-growing region in China. In this study, the flavour components of seven arabica coffee varieties in Yunnan were detected by headspace solid-phase microextraction-gas chromatography time-of-flight mass spectrometry (HS-SPME-GC-TOF-MS) and a total of 178 volatile components were annotated. There were 31 aroma compounds with 1 ≤ rOAV < 100 and 41 aroma compounds with rOAV ≥ 100. According to the aroma characteristics, defined by the relative odour activity value (rOAV) ≥ 1, the arabica coffee in Yunnan primarily exhibits fruit, sour, nut and floral aromas. Particularly, the isobutyl acetate and n-butyric acid found in Bourbon varieties enhance its fruit and sour aromas. In contrast, Geisha has a prominent floral aroma. Additionally, the 2,3-dimethyl-5-methylpyrazine present only in Catuai significantly contributes to its nutty aroma. The present results provide a valuable theoretical basis for understanding the aroma characteristics of different varieties of arabica coffee and their key underlying components.
研究领域:
食品科学
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分析化学
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植物代谢组学
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农产品品质
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挥发性有机化合物
✓ 已验证
产品关联
DOI
高影响因子
危险品化学品经营许可证（带存储）