RESUMEN

The present study investigated the physico-chemical characteristics of whole-meal flours from three wild chickpea varieties (white chickpea - WC, red rough chickpea - RRC, red smooth chickpea - RSC) compared to a modern chickpea variety (MC) and their bread-making performances in 30% (w/w flour) substituted GF breads. Wild chickpea flours showed the highest ash, total dietary fiber (TDF), and total antioxidant capacity (6.3%, 13.4%, and 9.5% increase for WC, RRC, and RSC flour compared to MC flour) values compared to MC sample, and red varieties (RRC- and RSC-samples) showed the highest total phenolic content (15.5% and 17.0% increase compared to MC flour). Significant differences were also found in protein content and techno-functional properties. Bread specific volume and crumb hardness were significantly affected by chickpea variety, with red varieties (RRC- and RSC-samples) revealing the lowest impact. 1H NMR proton molecular mobility significantly changed as a function of chickpea variety, and these differences might be associated to the different macroscopic bread quality. Overall, the tested wild chickpea flours revealed valuable chemical composition, and differed in the techno-functional and bread-making performances, with red varieties showing the most promising results to improve GF breads.

RESUMEN

BACKGROUND: One-dimensional proton nuclear magnetic resonance (1D 1H NMR) spectroscopy is a non-destructive, non-targeted analytical technique providing both qualitative and quantitative insights, particularly beneficial for mixture analysis. However, the qualitative analysis of 1D 1H NMR spectra for mixture samples is laborious and time-consuming, involving extensive database searches and verification experiments like spiking. This process heavily relies on the analyst's expertise, leading to efficiency discrepancies. There is a pressing need for a reliable method to streamline operations and enhance the efficiency of qualitative analysis in complex mixtures. RESULTS: We introduce a library-aided method for spectral profiling, named LAMAIS. This method achieves compound identification through similarity assessment between samples and template data, allowing rapid, automatic compound identification and full-spectrum peak assignment without the need for fitting. LAMAIS correctly identifies over 90 % of components in synthetic mixtures and more than 75 % in experimental mixtures, surpassing other representative methods with a higher F2 score. Our reference library, which currently includes 71 compounds, is tailored to capture the commonality of primary metabolites across diverse plant species. The analysis of real-world samples yielded encouraging results, underscoring LAMAIS's versatility as an auxiliary tool suitable for a variety of botanical sources. For analyst convenience, interactive graphics are utilized as the output format. SIGNIFICANCE: LAMAIS excels, demonstrating competitiveness and reliability. The approach minimizes repetitive tasks and sample wastage, improving the efficiency of 1D 1H NMR qualitative analysis. Constructing a reference library effectively preserves knowledge, mitigates reliance on human experience, and addresses gaps in the analysis of plant source samples.

Asunto(s)

Metabolómica , Plantas , Espectroscopía de Protones por Resonancia Magnética , Metabolómica/métodos , Espectroscopía de Protones por Resonancia Magnética/métodos , Plantas/química , Plantas/metabolismo

RESUMEN

Traditional Mexican medicine commonly uses infusions of Ternstroemia spp. to treat insomnia, injuries, and infections. The antibacterial activities of Ternstroemia dentisepala and Ternstroemia lineata were evaluated for the first time against a panel of Gram-positive and Gram-negative bacteria that have implications for human health, including Enterococcus faecalis, Streptococcus agalactiae, Streptococcus pyogenes, Salmonella typhi, Pseudomonas aeruginosa, and Vibrio parahaemolyticus. Furthermore, the scavenging potential of the hydroalcoholic (HAEs) and total phenolic extracts (TPEs) from the leaves of both plants by a 2,2'-azino-bis(3-ethylbenzothiazoline-6-sulfonic acid) assay (ABTS•+) was determined. Also, the total phenolic contents of the HAEs using the Folin-Ciocalteu reagent were assayed. T. dentisepala HAE and TPE were active against all bacterial strains tested, with a minimum inhibitory concentration between 1.0 and 6.0 mg/mL, with the last one being the most active. However, the T. lineata extracts only demonstrated effectiveness against S. typhi and P. aeruginosa. The TPEs from T. dentisepala and T. lineata improved the activity by approximately 30% in all bacteria tested in comparison with the HAEs. The T. dentisepala HAE had a higher total phenolic content than the T. lineata extract, which was consistent with its ABTS•+-scavenging activity. The two HAEs had different chemical profiles, mostly because of the types and amounts of phenolic compounds they contained. These profiles were obtained using thin-layer chromatography (TLC), high-performance liquid chromatography (HPLC), and proton nuclear magnetic resonance (1H NMR) experiments.

RESUMEN

Aim: To achieve colon-targeted release of mefenamic acid from its ester-linked amylose prodrugs.Materials & methods: The prodrug was characterized by 1H NMR and IR spectroscopy. Drug activation and release profile was studied in enzyme enriched simulated physiological media via UV-vis spectroscopy and was validated with HPLC analysis. ELISA assay was employed for evaluating the % inhibition of COX-1 and COX-2 inhibition at different concentrations of the prodrug preincubated with ester and/ or amylose hydrolyzing enzymes. SEM studies further validated the performance of the prodrug under simulated physiological conditions.Results: Pancreatin was essential for the prodrug activation in SIM to make the ester bonds in prodrug vulnerable to hydrolysis by esterase. This evidence was confirmed by drug release studies, HPLC analysis, ELISA assay and SEM investigation where the ester conjugated prodrug showed marked stability in physiological media only to get activated in the presence of amylose degrading enzyme.Conclusion: Ester linked amylose-mefenamic acid conjugate showed both enzyme responsive activation and release in SIM.

---

[Box: see text].

RESUMEN

BACKGROUND: Bromhexine (BHX) is a mucolytic drug used in treatment the respiratory disorders which are associated with excessive or viscid mucus. Transition metal complexes have made tremendous progress in the treatment of a variety of human ailments, according to reported articles. Transition metal complexes are being developed as medications with a lot of effort. Metal complexes can form a variety of coordination geometries, giving them distinct forms. So, binary metal complexes of bromhexine drug have been prepared to enhance the biological activity and stability of the free drug. METHODS: A new series of binary complexes with bromhexine drug (BHX) has been prepared with some transition metal ions namely Cr(III), Mn(II), Fe(III), Co(II), Ni(II), Cu(II), Zn(II), and Cd(II). Elemental analyses, FT-IR, mass spectrometry, thermal studies and UV-Vis spectra have been used to characterize and structurally elucidate the produced metal complexes. Antibacterial activity has been tested for the ligand and metal complexes against a variety of pathogenic bacterial species (Bacillus subtilis, Escherichia coli, Pseudomonas aeruginosa and Staphylococcus aureus). In addition, the ligand has been tested for anticancer efficacy against the MCF-7 breast cancer cell line, as opposed to binary metal complexes. The binding orientation or conformation of the free BHX ligand and Co(II) complex in the active region of the protein of crystal structure of Escherichia coli (PDB ID: 3T88) and Pseudomonas aeruginosa (PDB ID: 6NE0) has been performed using molecular docking studies. RESULTS: The BHX ligand coupled in neutral bidentate mode to the metal ions, according to FT-IR and 1H-NMR spectral results. The molar conductivity measurements of the complexes in DMF proved the electrolytic nature of all binary complexes. Co(II) complex showed the highest inhibition zone diameter against S. aureus, E. coli and P. aeruginosa. Zn(II) complex had the greatest inhibitory effect against P. aeruginosa and B. subtilis. Also, Cd(II) chelate appeared high efficacy as antibacterial agent against Pseudomonas aeruginosa and Staphylococcus aureus. CONCLUSION: All the output data conjugated to confirm the octahedral geometry of the metal complexes. The biological findings revealed that metal complexes can be more active than the free BHX ligand. Against MCF-7 cell line, Cd(II)-L complex is highly active complex (4.95 µg/mL) but BHX free drug is the most active compound (3.96 µg/mL).

RESUMEN

BACKGROUND: In this study, hard candies were produced by using sucrose, glucose syrup and water. They were cooked at different temperatures, changing from 135 to 145 °C with an interval of 2.5 °C. They were stored at different storage temperatures, which were 25, 4, -18 and -80 °C. Hard candies placed at room temperature were stored for 2 months. In order to understand the crystallization characteristics of the hard candies, time domain (TD) proton nuclear magnetic resonance (1H-NMR) parameters of longitudinal relaxation time (T1) and second moment (M2) measurements were conducted. Moisture contents of the hard candies were determined by Karl-Fischer titration. X-ray diffraction experiments were also conducted as the complementary analysis. RESULTS: Increasing cooking temperature increased the crystallinity and decreased the moisture content of the hard candies significantly (P ≤0.05). Furthermore, storage temperature and storage time had significant effects on the crystallinity of the hard candies (P ≤0.05). The results of T1 and M2 correlated with each other (r > 0.8, P ≤ 0.5) and both produced the highest value at the cooking temperature of 145 °C and storage temperature of 4 °C (P ≤ 0.05). The values of T1 and M2 were obtained as 245.9 ms and 13.0 × 10-8 Hz2, respectively, for the cooking temperature of 145 °C and storage temperature of 4 °C. CONCLUSION: This study demonstrated that the crystallinity of hard candies can be observed and examined by TD-NMR relaxometry, as an alternative to commonly used methods. © 2024 The Author(s). Journal of the Science of Food and Agriculture published by John Wiley & Sons Ltd on behalf of Society of Chemical Industry.

RESUMEN

Astrocytes are considered to possess a noticeable role in brain metabolism and, as a partners in neuron-glia cooperation, to contribute to the synthesis, bioconversion, and regulation of the flux of substrates for neuronal metabolism. With the aim of investigating to what extent human astrocytes are metabolizing amino acids and by which compounds are they enriching their surroundings, we employed a metabolomics analysis of their culture media by 1H-NMR. In addition, we compared the composition of media with either 5 mM or 25 mM glucose. The quantitative analysis of culture media by 1H-NMR revealed that astrocytes readily dispose from their milieu glutamine, branched-chain amino acids, and pyruvate with significantly high rates, while they enrich the culture media with lactate, branched-chain keto acids, citrate, acetate, ketone bodies, and alanine. Hyperglycemia suppressed the capacity of astrocytes to release branched-chain 2-oxo acids, while stimulating the generation of ketone bodies. Our results highlight the active involvement of astrocytes in the metabolism of several amino acids and the regulation of key metabolic intermediates. The observed metabolic activities of astrocytes provide valuable insights into their roles in supporting neuronal function, brain metabolism, and intercellular metabolic interactions within the brain. Understanding the complex metabolic interactions between astrocytes and neurons is essential for elucidating brain homeostasis and the pathophysiology of neurological disorders. The observed metabolic activities of astrocytes provide hints about their putative metabolic roles in brain metabolism.

RESUMEN

This study established an Orthogonal Partial Least Squares (OPLS) model combining 1H-NMR and GC-MS data to identify characteristic metabolites in complex extracts. Both in metabolomics studies, and natural product chemistry, the reliable identification of marker metabolites usually requires laborious isolation and purification steps, which remains a bottleneck in many studies. Both ginger (GR) and processed ginger (PGR) are listed in the Japanese pharmacopeia. The plant of origin, the rhizome of Zingiber officinale Roscoe, is differently processed for these crude drugs. Notably, the quality of crude drugs is affected by genetic and environmental factors, making it difficult to maintain a certain quality standard. Therefore, characteristic markers for the quality control of GR and PGR are required. Metabolomic analysis using 1H-NMR was able to discriminate between GR and PGR, but there were unidentified signals that were difficult to distinguish based on NMR data alone. Therefore, we combined 1H-NMR and GC-MS analytical data to identify them by OPLS. As a result, αr-curcumene was found to be a useful marker for these identifications. This new approach enabled rapid identification of characteristic marker compounds and reduced the labor involved in the isolation process.

Asunto(s)

Cromatografía de Gases y Espectrometría de Masas , Metabolómica , Control de Calidad , Rizoma , Zingiber officinale , Zingiber officinale/química , Rizoma/química , Metabolómica/métodos , Cromatografía de Gases y Espectrometría de Masas/métodos , Extractos Vegetales/química , Biomarcadores , Espectroscopía de Resonancia Magnética/métodos , Análisis de los Mínimos Cuadrados

RESUMEN

Tuberculous meningitis (TBM)-the extrapulmonary form of tuberculosis, is the most severe complication associated with tuberculosis, particularly in infants and children. The gold standard for the diagnosis of TBM requires cerebrospinal fluid (CSF) through lumbar puncture-an invasive sample collection method, and currently available CSF assays are often not sufficient for a definitive TBM diagnosis. Urine is metabolite-rich and relatively unexplored in terms of its potential to diagnose neuroinfectious diseases. We used an untargeted proton magnetic resonance (1H-NMR) metabolomics approach to compare the urine from 32 patients with TBM (stratified into stages 1, 2 and 3) against that from 39 controls in a South African paediatric cohort. Significant spectral bins had to satisfy three of our four strict cut-off quantitative statistical criteria. Five significant biological metabolites were identified-1-methylnicotinamide, 3-hydroxyisovaleric acid, 5-aminolevulinic acid, N-acetylglutamine and methanol-which had no correlation with medication metabolites. ROC analysis revealed that methanol lacked diagnostic sensitivity, but the other four metabolites showed good diagnostic potential. Furthermore, we compared mild (stage 1) TBM and severe (stages 2 and 3) TBM, and our multivariate metabolic model could successfully classify severe but not mild TBM. Our results show that urine can potentially be used to diagnose severe TBM.

Asunto(s)

Tuberculosis Meníngea , Humanos , Tuberculosis Meníngea/orina , Tuberculosis Meníngea/diagnóstico , Tuberculosis Meníngea/líquido cefalorraquídeo , Masculino , Femenino , Niño , Preescolar , Lactante , Metabolómica/métodos , Biomarcadores/orina , Biomarcadores/líquido cefalorraquídeo , Curva ROC , Adolescente

RESUMEN

The antimicrobial effects of high hydrostatic pressure (HHP) treatments on chill-stored seafood are well-documented, while their impact on the metabolic profile of seafood, especially the metabolome of fish flesh, and remains underexplored. Addressing this gap, this study investigates the effects of HHP on the metabolome of chill-stored rose shrimp by conducting multivariate data analysis based on untargeted proton nuclear magnetic resonance observations. Vacuum-packed rose shrimp samples were subjected to HHP at 0, 400, 500, and 600 MPa for 10 min and then stored at 2-4°C. The microorganism analysis and metabolic analysis were carried out on days 1 and 14. HHP treatment effectively deactivated Lactobacillus spp., Escherichia coli, Pseudomonas spp., total Coliforms, and sulfite-reducing anaerobic bacteria. Consequently, HHP treatment significantly reduced the formation rate of decay-related metabolites, such as hypoxanthine, trimethylamine, and biogenic amines, which exhibited significant accumulation in untreated samples. Multivariate unsupervised analyses provided insights into the overall changes in the metabolite profile induced by HHP. Metabolic pathway analysis revealed several pathways underlying spoilage, including pyruvate metabolism, valine, leucine, and isoleucine biosynthesis, purine metabolism, methane metabolism, glycine, serine, and threonine metabolism, citrate cycle (TCA cycle), glycolysis/gluconeogenesis, alanine, aspartate, and glutamate metabolism, sulfur metabolism, pantothenate and CoA biosynthesis, glutathione metabolism, and glyoxylate and dicarboxylate metabolism. Importantly, these pathways underwent alterations due to the application of HHP, particularly at high-pressure levels. In summary, the results unveil the potential mechanisms of HHP effects on chill-stored rose shrimps.

RESUMEN

The conformational study of carbohydrates is critical to understand the molecular recognition mechanisms underlying their biological functions. Moreover, the systematic study of their conformational patterns can unlock useful tools to design optimized glycomimetics and drug candidates. Using nuclear magnetic resonance, we studied the interglycosidic rotamer equilibria of ester-protected and deprotected alkyl O-rutinosides (α-L-Rha(1,6)ß-D-GlcOR). In the protected series, the equilibrium about the C5-C6 bond distributes among the three possible rotamers gg, gt, and tg, being gt the predominant conformer. In these series, the flexibility about C5-C6 shows a marked dependency on the aglycone's structure, where the increase on the aglycone's volume leads to a progressive increment on the tg contributions at the expense of gt, with gg remaining practically constant along the series. The removal of the protective groups results in rutinosides displaying an equilibrium equally distributed between gg and gt with no tg contributions regardless of the aglycone's structure.

Asunto(s)

Conformación de Carbohidratos , Glicósidos/química , Espectroscopía de Resonancia Magnética , Rutina/química

RESUMEN

Capsular polysaccharides of Streptococcus pneumoniae are used in pneumococcal polysaccharide and protein-conjugate vaccines. Cell-wall polysaccharide (C-Ps) is a critical impurity that must be kept at low levels in purified polysaccharide preparations. Hence, accurate and precise methods for determining C-Ps are needed. Currently available methods include nuclear magnetic resonance (NMR) spectroscopy and high-performance anion-exchange chromatography with pulsed amperometric detection (HPAEC-PAD). Both these methods suffer from their own limitations; therefore, we developed a simple and efficient enzyme-linked immunosorbent assay (ELISA) for accurate and precise quantification of C-Ps in samples of any serotype of pneumococcal capsular polysaccharide without interference. We quantified C-Ps in preparations of 14 serotype polysaccharides using newly developed ELISA method and compared the results with C-Ps values obtained using two previously reported methods, 1H NMR and HPAEC-PAD. The C-Ps value determined using 1H NMR for serotype 5 was 21.08%, whereas the values obtained using HPAEC-PAD and ELISA were 2.38% and 2.89% respectively, indicating some interference in 1H NMR method. The sensitivity of the ELISA method is higher because the sample is used directly unlike HPAEC-PAD method where sample is subjected to harsh treatment, such as acid digestion and quantify C-Ps based on peak area of ribitol or AAT. Furthermore, 1H NMR and HPAEC-PAD are expensive and laborious methods. Our work, underscores the simple and efficient ELISA that can be used for quantification of C-Ps in pneumococcal polysaccharide preparations.

Asunto(s)

Ensayo de Inmunoadsorción Enzimática , Polisacáridos Bacterianos , Streptococcus pneumoniae , Streptococcus pneumoniae/inmunología , Ensayo de Inmunoadsorción Enzimática/métodos , Polisacáridos Bacterianos/inmunología , Polisacáridos Bacterianos/análisis , Cápsulas Bacterianas/inmunología , Cápsulas Bacterianas/química , Espectroscopía de Resonancia Magnética/métodos

RESUMEN

Prior research has shown the effectiveness of dalbergin (DL), dalbergin nanoformulation (DLF), and dalbergin-loaded PLGA-galactose-modified nanoparticles (DLMF) in treating hepatocellular carcinoma (HCC) cells. The present investigation constructs upon our previous research and delves into the molecular mechanisms contributing to the anticancer effects of DLF and DLMF. This study examined the anti-cancer effects of DL, DLF, and DLMF by diethyl nitrosamine (DEN)-induced HCC model in albino Wistar rats. In addition, we performed biochemical, antioxidant, lipid profile tests, and histological studies of liver tissue. The anticancer efficacy of DLMF is equivalent to that of 5-fluorouracil, a commercially available therapy for HCC. Immunoblotting studies revealed a reduction in the expression of many apoptotic markers, such as p53, BAX, and Cyt-C, in HCC. Conversely, the expression of Bcl-2, TNF-α, NFκB, p-AKT, and STAT-3 was elevated. Nevertheless, the administration of DL, DLF, and DLMF effectively controlled the levels of these apoptotic markers, resulting in a considerable decrease in the expression of Bcl-2, TNF-α, NFκB, p-AKT, and STAT-3. Specifically, the activation of TNF-alpha and STAT-3 triggers the signalling pathways that include the Bcl-2 family of proteins, Cyt-C, caspase 3, and 9. This ultimately leads to apoptosis and the suppression of cell growth. Furthermore, metabolomic analysis using 1H NMR indicated that the metabolites of animals reverted to normal levels after the treatment.

Asunto(s)

Antineoplásicos , Apoptosis , Carcinoma Hepatocelular , Galactosa , Neoplasias Hepáticas , Nanopartículas , Copolímero de Ácido Poliláctico-Ácido Poliglicólico , Transducción de Señal , Animales , Humanos , Masculino , Ratas , Antineoplásicos/farmacología , Antineoplásicos/uso terapéutico , Apoptosis/efectos de los fármacos , Carcinoma Hepatocelular/tratamiento farmacológico , Carcinoma Hepatocelular/metabolismo , Dietilnitrosamina , Hígado/efectos de los fármacos , Hígado/patología , Hígado/metabolismo , Neoplasias Hepáticas/tratamiento farmacológico , Neoplasias Hepáticas/metabolismo , Nanopartículas/química , FN-kappa B/metabolismo , Copolímero de Ácido Poliláctico-Ácido Poliglicólico/química , Proteínas Proto-Oncogénicas c-akt/metabolismo , Ratas Wistar , Transducción de Señal/efectos de los fármacos

RESUMEN

Hordeum vulgare husk, a cereal grain, is rich in dietary fiber and prebiotics beneficial for the gut microbiota and host organism. This study investigates the effects of barley husk-derived water-soluble xylan (BH-WSX) on gut homeostasis and the microbiome. We enzymatically extracted BH-WSX and evaluated its prebiotic and antioxidant properties. A 40.0 % (w/v) xylan yield was achieved, with the extracted xylan having a molecular mass of 212.0885 and a xylose to glucuronic acid molar ratio of 6:1. Specialized optical rotation research indicated that the isolated xylan is composed of monomeric sugars such as D-xylose, glucose, and arabinose. Fourier Transform Infrared (FTIR) spectroscopy revealed that the xylan comprises ß (1 â†’ 4) linked xylose units, randomly substituted with glucose residues, α-arabinofuranose, and acetyl groups. Nuclear Magnetic Resonance (NMR) analysis showed that the barley husk extract's backbone is substituted with 4-O-methyl glucuronic acid at the O2 position. Thermogravimetric analysis indicated that WSX exhibits a single sharp peak at 266 °C on the Differential Thermal Gravimetry (DTG) curve. Furthermore, a combination of in vitro, in vivo models, and molecular docking analysis elaborated on the anti-adhesion properties of BH-WSX. This study presents a novel approach to utilizing barley husk as an efficient source of functional polysaccharides for food-related industrial applications.

Asunto(s)

Hordeum , Hordeum/química , Polisacáridos/química , Polisacáridos/farmacología , Polisacáridos/aislamiento & purificación , Xilanos/química , Xilanos/farmacología , Xilanos/aislamiento & purificación , Antioxidantes/farmacología , Antioxidantes/química , Antioxidantes/aislamiento & purificación , Animales , Simulación del Acoplamiento Molecular

RESUMEN

Pacific spiny dogfish, Squalus suckleyi, move to shallow coastal waters during critical reproductive life stages and are thus at risk of encountering hypoxic events which occur more frequently in these areas. For effective conservation management, we need to fully understand the consequences of hypoxia on marine key species such as elasmobranchs. Because of their benthic life style, we hypothesized that S. suckleyi are hypoxia tolerant and able to efficiently regulate oxygen consumption, and that anaerobic metabolism is supported by a broad range of metabolites including ketones, fatty acids and amino acids. Therefore, we studied oxygen consumption rates, ventilation frequency and amplitude, blood gasses, acid-base regulation, and changes in plasma and tissue metabolites during progressive hypoxia. Our results show that critical oxygen levels (P crit) where oxyregulation is lost were indeed low (18.1% air saturation or 28.5 Torr at 13°C). However, many dogfish behaved as oxyconformers rather than oxyregulators. Arterial blood PO2 levels mostly decreased linearly with decreasing environmental PO2. Blood gases and acid-base status were dependent on open versus closed respirometry but in both set-ups ventilation frequency increased. Hypoxia below Pcrit resulted in an up-regulation of anaerobic glycolysis, as evidenced by increased lactate levels in all tissues except brain. Elasmobranchs typically rely on ketone bodies as oxidative substrates, and decreased concentrations of acetoacetate and ß-hydroxybutyrate were observed in white muscle of hypoxic and/or recovering fish. Furthermore, reductions in isoleucine, glutamate, glutamine and other amino acids were observed. After 6 hours of normoxic recovery, changes persisted and only lactate returned to normal in most tissues. This emphasizes the importance of using suitable bioindicators adjusted to preferred metabolic pathways of the target species in conservation physiology. We conclude that Pacific spiny dogfish can tolerate severe transient hypoxic events, but recovery is slow and negative impacts can be expected when hypoxia persists.

RESUMEN

INTRODUCTION: Breeding for oil palm resistance against basal stem rot caused by Ganoderma boninense is challenging and time-consuming. Advanced oil palm gene pools are very limited, hence it is assumed that parental palms have experienced genetic drift and lost their resistance genes against Ganoderma. High-throughput selection criteria should be developed. Metabolomic analysis using 1H nuclear magnetic resonance (NMR) spectroscopy is easy, and the resulting metabolite can be used as a diagnostic tool for detecting disease in various host-pathogen combinations. OBJECTIVES: The objective of this study was to identify metabolite variations in Dura (D) and Pisifera (P) parental palms with different resistance levels against Ganoderma and moderately resistant DxP using 1H NMR analysis. METHODS: Leaf tissues of seven different oil palm categories consisting of: resistant, moderate, and susceptible Dura (D); moderate and susceptible Pisifera (P); resistant Tenera/Pisifera (T/P) parental palms; and moderately resistant DxP variety progenies, were sampled and their metabolites were determined using NMR spectroscopy. RESULTS: Twenty-nine types of metabolites were identified, and most of the metabolites fall in the monosaccharides, amino acids, and fatty acids compound classes. The PCA, PLS-DA, and heatmap multivariate analysis indicated two identified groups of resistance based on their metabolites. The first group consisted of resistant T/P, moderate P, resistant D, and moderately resistant DxP. In contrast, the second group consisted of susceptible P, moderate D, and susceptible D. Glycerol and ascorbic acid were detected as biomarker candidates by OPLS-DA to differentiate moderately resistant DxP from susceptible D and P. The pathway analysis suggested that glycine, serine, and threonine metabolism and taurine and hypotaurine metabolism were involved in the oil palm defense mechanism against Ganoderma. CONCLUSION: A metabolomic study with 1H NMR was able to describe the metabolite composition that could differentiate the characteristics of oil palm resistance against basal stem rot (BSR) caused by G. boninense. These metabolites revealed in this study have enormous potential to become support tools for breeding new oil palm varieties with higher resistance against BSR.

Asunto(s)

Arecaceae , Resistencia a la Enfermedad , Ganoderma , Metabolómica , Enfermedades de las Plantas , Hojas de la Planta , Ganoderma/metabolismo , Hojas de la Planta/metabolismo , Hojas de la Planta/química , Enfermedades de las Plantas/microbiología , Arecaceae/metabolismo , Arecaceae/química , Metabolómica/métodos , Espectroscopía de Protones por Resonancia Magnética/métodos , Metaboloma

RESUMEN

The decontamination of polluted soils is a major socioeconomic issue in many industrialized countries. In situ remediation approaches are nowadays preferred to ex situ techniques, but they require among others the use of bioindicators, which are sensitive to the progressive depollution on health effects. Animal species have been mainly used so far to monitor aquatic and air pollution. Current research focuses on the development of living indicators of soil pollution. In this study, the garden snail Helix aspersa maxima was acutely exposed to cadmium, one major soil contaminant causing severe health effects, including nephrotoxicity. Kidney and hemolymph were sampled and analyzed by a 1H-NMR-based metabonomic approach. Shortly after Cd exposure, numerous metabolic changes occurred in the hemolymph and kidney extracts. Altogether, they were indicative of a switch in energy sources from the Krebs cycle towards b-oxidation and the utilization of stored galactogen polysaccharides. Then, the activation of antioxidant defenses in the renal cells was suggested by the alteration in some precursors of glutathione synthesis, such as glutamate, and by the release of the antioxidant anserin. Cell membrane damage was evidenced by the increased levels of some osmolytes, betaine and putrescine, as well as by a membrane repair mechanism involving choline. Finally, the development of metabolic acidosis was suggested by the elevation in 3-HMG in the hemolymph, and the more pronounced lysine levels were consistent with acute excretion troubles. Cd-induced renal damage was objectified by the increased level of riboflavin, a recognized biomarker of nephrotoxicity.

RESUMEN

In this study, the metabolome of different types of tea (i.e., black, green and earl grey) is explored by means of HRMAS 1H (i.e., semisolid state) NMR and CPMAS 13C (i.e., solid state) NMR spectroscopies. By elaborating the metabolomic data with unsupervised and supervised chemometric tools (PCA, PLS-DA), it was possible to set up classification models with the aim to discriminate the different types of tea as based on differences in their chemical composition. Both the applications of the NMR spectroscopies also allowed to obtain information about the metabolic biomarkers leading the differentiation among teas. These were mainly represented by phenolic compounds. Also, some non-phenolic compounds, such as amino acids, carbohydrates, and terpenoids, played important roles in shaping tea quality. The findings of this study provided useful insights into the application of solid and semisolid state NMR spectroscopies, in combination with chemometrics, in the context of food authentication and traceability.

Asunto(s)

Camellia sinensis , Metabolómica , Té , Té/química , Camellia sinensis/química , Camellia sinensis/metabolismo , Espectroscopía de Resonancia Magnética/métodos , Quimiometría , Fenoles/análisis , Fenoles/metabolismo , Fenoles/química , Extractos Vegetales/química , Extractos Vegetales/metabolismo

RESUMEN

The present study proposes the development of new wine recognition models based on Artificial Intelligence (AI) applied to the mid-level data fusion of 1H NMR and Raman data. In this regard, a supervised machine learning method, namely Support Vector Machines (SVMs), was applied for classifying wine samples with respect to the cultivar, vintage, and geographical origin. Because the association between the two data sources generated an input space with a high dimensionality, a feature selection algorithm was employed to identify the most relevant discriminant markers for each wine classification criterion, before SVM modeling. The proposed data processing strategy allowed the classification of the wine sample set with accuracies up to 100% in both cross-validation and on an independent test set and highlighted the efficiency of 1H NMR and Raman data fusion as opposed to the use of a single-source data for differentiating wine concerning the cultivar and vintage.

Asunto(s)

Espectrometría Raman , Máquina de Vectores de Soporte , Vino , Vino/análisis , Espectrometría Raman/métodos , Inteligencia Artificial , Espectroscopía de Protones por Resonancia Magnética/métodos , Espectroscopía de Resonancia Magnética/métodos

RESUMEN

Extra-virgin olive oil (EVOO) is one of the most appreciated vegetable oils worldwide, but its high price makes it prone to suffer adulteration with lower quality oils. Therefore, it is important to have methodologies able to study EVOO composition as a whole in a simple and fast way, in order to guarantee its quality and safety. For this purpose, in this study, commercial samples of five Spanish olive cultivars (Arbequina, Arroniz, Cornicabra, Hojiblanca, Picual) were studied by Proton Nuclear Magnetic Resonance (1H NMR) spectroscopy, using standard and multisuppression pulses. The aim was to explore the possibility of 1H NMR use to characterize in a single run and in a global way the composition of these monocultivar oils, regarding not only their main components (fatty acids supported on triglycerides) but also minor ones (squalene, sterols, diterpenic wax esters of phytol and geranylgeraniol, phenolic and secoiridoid derivatives, like tyrosol, hydroxytyrosol, oleacein, oleocanthal, and lignans, among others, and aldehydes). The use of univariate and multivariate statistical analyses confirmed the presence of compositional features that were specific to some olive varieties. The Arbequina and Arroniz oils showed the most characteristic features that allowed for clearly differentiating them from the others. In contrast, the discrimination between the Cornicabra, Hojiblanca and Picual oils was not so easily achieved.