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Probiotic viability, metabolite concentrations, physicochemical parameters, and volatile compounds were characterized in Gueuze beers formulated with probiotic lactic acid bacteria (LAB) and yeast. Additionally, the sensory profile of the beers and the resistance of the probiotics to digestion were determined. The use of 2 International Bitterness Units resulted in high concentrations of probiotic LAB but a decline in probiotic yeast as pH decreased. Secondary fermentation led to the consumption of maltose, citric acid, and malic acid, and the production of lactic and propionic acids. Carbonation and storage at 4 °C had minimal impact on probiotic viability. The addition of probiotic LAB resulted in a distinct aroma profile with improved sensory characteristics. Our results demonstrate that sour beers produced with probiotic LAB and a probiotic yeast, and fermented using a two-step fermentation process, exhibited optimal physicochemical parameters, discriminant volatile compound profiles, promising sensory characteristics, and high probiotic concentrations after digestion.
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Cerveza , Fermentación , Probióticos , Gusto , Compuestos Orgánicos Volátiles , Cerveza/análisis , Cerveza/microbiología , Probióticos/metabolismo , Probióticos/análisis , Compuestos Orgánicos Volátiles/metabolismo , Compuestos Orgánicos Volátiles/química , Humanos , Digestión , Lactobacillales/metabolismo , Lactobacillales/crecimiento & desarrollo , Saccharomyces cerevisiae/metabolismo , Saccharomyces cerevisiae/química , Viabilidad MicrobianaRESUMEN
This study introduces a comprehensive inventory of 54 fingerprint minutiae and their variations aimed at standardizing characteristic point identification within forensic science. By analyzing a strategically sampled collection of fingerprints from the Brazilian Federal Police database, stratified by sex and geographic location, our research uncovers the complex interplay between various levels of fingerprint details (L1D, L2D, and L3D) and demographic factors such as sex and finger type. The sample encompassed the entire proposed list of minutiae, affirming the diversity and representativeness of the Brazilian populace, which had, for the first time, its minutiae frequency distributions studied. This investigation proposes a systematic approach for enhancing fingerprint identification accuracy by minimizing data categorization losses and lays the groundwork for more uniform comparative studies in the field. Our findings, derived from a review of contemporary studies and traditional identification manuals, suggest a step towards establishing a universally accepted standard for fingerprint minutiae classification.
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Dermatoglifia , Humanos , Brasil , Femenino , Masculino , Bases de Datos FactualesRESUMEN
In the present study, chemical characterisation, thermal analysis and antibacterial activity of honeys from Melipona spp. with occurrence in Caatinga biome of Brazil. The honeys presented pH from 4.07 to 4.14, density of 1.41 g/cm3 and °Brix value of 79.90. The thermogravimetry (TG) analysis presented six-seven events and differential thermal analysis (DTA) presented three-four endothermic peaks. HPLC fingerprint revealed a predominant presence of gallic acid and vanillin. Antioxidant activity evaluated using in vitro 2,2-diphenyl-1-picrylhydrazyl radical (DPPH) radical scavenging with IC50 values in the range of 14.5404 to 15.2454 mg/mL. The honeys also showed antimicrobial activities against Staphylococcus aureus and Pseudomonas aeruginosa using a modified agar diffusion and microdilution method. The results of the present study demonstrate that the honey from stingless bees by Caatinga biome indicate polyphenol compounds, antioxidant activity and in vitro antimicrobial potential. The analytical methos permitted of fingerprint of samples.
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Cuban wine is a traditional alcoholic beverage elaborated with a wide variety of raw materials, such as native grapes, tropical fruits, and rice, and different winemaking processes. Research on Cuban wines is almost nonexistent, and therefore, a study of these wines is necessary to improve their quality. Dynamic headspace (DHS)-TD-gas chromatography-mass spectrometry (GC-MS) analysis was carried out to establish the different aroma fingerprints of different Cuban wines. A total of 42 volatile aroma metabolites (VAMs) were identified, including esters, alcohols, aldehydes, acids, volatile phenols, terpenes, and lactones. The odorant activity values (OAV) of each VAM were obtained, and the esters were the most relevant group due to their highest OAV. Ethyl octanoate, hexanoate, and butanoate stand out and are considered key odorants in the aromatic fingerprint. The VAMs were grouped into seven aromatic series. Fruity series showed the highest OAVs due to the contribution of ethyl esters and acetates. Principal component analysis was used to identify the specific parameters most accurately reflecting the differences between the wines. Showing that fruity, spicy, and chemical aromatic series allow distinguishing the wines into three aroma types. These results may provide useful information for the selection of raw materials and optimization of the traditional winemaking processes of Cuban wines. PRACTICAL APPLICATION: This research contributes to knowledge of the aroma and the oenological parameters of traditional and selected Cuban wines (rice wine, tropical fruit wine, and native grape varieties). The establishing of the aroma fingerprint of these wines provides useful information for the industrial development of a quality product that may then be promoted in other areas of the world.
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Frutas , Cromatografía de Gases y Espectrometría de Masas , Odorantes , Oryza , Vitis , Compuestos Orgánicos Volátiles , Vino , Vino/análisis , Vitis/química , Cromatografía de Gases y Espectrometría de Masas/métodos , Frutas/química , Compuestos Orgánicos Volátiles/análisis , Odorantes/análisis , Cuba , Oryza/química , Análisis de Componente Principal , Ésteres/análisis , HumanosRESUMEN
The rubber tree, Hevea brasiliensis (Willd. ex Adr. de Juss.) Muell. Arg., is the sole plant worldwide utilized for the commercial production of natural rubber. Following years of breeding, there exists a wide array of germplasm differentiation in rubber trees. The exploration of diversity and population structure within rubber tree germplasm resources, alongside the establishment of core germplasm resources, is instrumental in elucidating the genetic background and facilitating the effective utilization and management of these resources. By employing SNP molecular marker technology, 195 rubber tree resources were amplified, their genetic diversity analyzed, and a fingerprint map was subsequently constructed. Through this process, the cold-resistant core germplasm of rubber trees was identified. The results revealed that the PIC, He, and pi values ranged from 0.0905 to 0.3750, 0.095 to 0.5000, and 0.0953 to 0.5013, respectively. Both group structure analysis and cluster analysis delineated the accessions into two groups, signifying a simple group structure. A core germplasm bank was established with a sampling ratio of 10%, comprising 21 accessions divided into two populations. Population G1 consists of 20 accessions, while population G2 comprises 1 accession. The research findings have led to the creation of a molecular database that is anticipated to contribute to the management and subsequent breeding applications of rubber tree accessions.
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Variación Genética , Hevea , Polimorfismo de Nucleótido Simple , Banco de Semillas , Hevea/genética , Frío , FilogeniaRESUMEN
Background: Fingerprint drug concentrations can be used as a noninvasive and convenient alternative to evaluate adherence to pharmacotherapy. Methods: Fingerprints were applied over glass slides, extracted and analyzed by ultra-high performance LC-MS/MS. The assay and drug adherence questionnaires were applied to 30 epilepsy patients. Results: The assay had linearity in the range 0.05-10 ng fingerprint-1, with precision of 2.16-7.9% and accuracy of 95.0-102.8%. Carbamazepine (CBZ) levels in fingerprints were stable at 45°C for 15 days. Concentrations in patient samples were 0.06-9.28 ng fingerprint-1. A significant difference (p = 0.003) was found between CBZ concentrations in fingerprints between patient groups divided as low and medium/high adherence. Conclusion: This method can potentially be applied to the identification of epilepsy patients with low adherence to CBZ pharmacotherapy.
[Box: see text].
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Carbamazepina , Epilepsia , Estudios de Factibilidad , Cumplimiento de la Medicación , Espectrometría de Masas en Tándem , Carbamazepina/uso terapéutico , Humanos , Epilepsia/tratamiento farmacológico , Femenino , Masculino , Espectrometría de Masas en Tándem/métodos , Adulto , Anticonvulsivantes/uso terapéutico , Cromatografía Líquida de Alta Presión/métodos , Dermatoglifia , Persona de Mediana Edad , Adulto JovenRESUMEN
The Fundão Dam breach on 5 November 2015 (the "Event") released tailings, water, soil and/or sediments, and other debris to downstream watercourses. This breach included both direct and indirect impacts from scouring of soils and sediments along and within the affected courses. Multivariate statistical techniques were used to determine the potential of fingerprinting the impact of the breach compared to pre-Event water quality conditions and unaffected watercourses. The selection of key parameters is an important first step for multivariate analyses. Analysis of too many parameters can mask important trends and relationships, while analysis of too few may miss significant water quality indicators. A two-phased selection process was used to identify key parameters that indicated impact from the Event: (a) unbiased, principal component analysis to extract chemically dominant profiles among all measured parameters and (b) comparison of metals' concentrations between unaffected soils and/or sediments and tailings samples. Radar charts of key parameters along with statistical comparisons to pre-Event and not-affected waterways were then aggregated over space and time to assess impact and potential recovery to pre-Event conditions. Nine parameters were identified that characterize tailings-related (direct) and background soil and/or sediment-related (indirect) impacts. Spatially and temporally aggregated radar charts and nonparametric Mann-Whitney U tests were used to assess the statistical significance of these impacts during each wet season since the breach. Indirect parameters, like aluminum and lead, returned to pre-Event levels in the first wet season after the Event. By the 2018/2019 wet season, most of the direct and indirect parameters had returned to pre-Event levels. Integr Environ Assess Manag 2024;20:133-147. © 2023 NewFields Companies, LLC. Integrated Environmental Assessment and Management published by Wiley Periodicals LLC on behalf of Society of Environmental Toxicology & Chemistry (SETAC).
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Contaminantes Químicos del Agua , Calidad del Agua , Monitoreo del Ambiente , Contaminantes Químicos del Agua/análisis , Metales/análisis , Suelo , BrasilRESUMEN
In this paper, novel mixed Tutton salts with the chemical formulas K2Mn0.03Ni0.97(SO4)2(H2O)6 and K2Mn0.18Cu0.82(SO4)2(H2O)6 were synthesized and studied as compounds for thermochemical heat storage potential. The crystallographic structures of single crystals were determined by X-ray diffraction. Additionally, a comprehensive computational study, based on density functional theory (DFT) calculations and Hirshfeld surface analysis, was performed to calculate structural, electronic, and thermodynamic properties of the coordination complexes [MII(H2O)6]2+ (MII = Mn, Ni, and Cu), as well as to investigate intermolecular interactions and voids in the framework. The axial compressions relative to octahedral coordination geometry observed in the crystal structures were correlated and elucidated using DFT investigations regarding Jahn-Teller effects arising from complexes with different spin multiplicities. The spatial distributions of the frontier molecular orbital and spin densities, as well as energy gaps, provided further insights into the stability of these complexes. Thermogravimetry, differential thermal analysis, and differential scanning calorimetry techniques were also applied to identify the thermal stability and physicochemical properties of the mixed crystals. Values of dehydration enthalpy and storage energy density per volume were also estimated. The two mixed sulfate hydrates reported here have low dehydration temperatures and high energy densities. Both have promising thermal properties for residential heat storage systems, superior to the Tutton salts previously reported.
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The present research shows a robust isotopic ratio characterization of Carbon-13 (δ13CVPDB) in congeneric compounds such as methanol, n-propanol, isoamyl alcohol, ethyl lactate, ethyl acetate, ethanol, and acetaldehyde in representative samples (n = 69) of Tequila 100% agave silver class (TSC), employing gas chromatography/combustion/isotope-ratio mass spectrometry (GC/C/IRMS). From the information obtained, the construction of a radial plot attributable to the isotopic fingerprint of TSC was achieved. With this information, a diagnostic test was designed to determine the authenticity of TSC, comparing alcoholic beverages from other agave species as non-authentic samples. The sensitivity of the test was 94.2%; the specificity was 83.3%. Additionally, non-authentic samples were analyzed that meet all the criteria established in the regulations. The results obtained show that the GC/C/IRMS analytical technique and designed diagnostic test are useful as auxiliary parameters to determine the authenticity of the beverage, thus managing to determine the adulteration or falsification of the product.
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The recovery of identifiable fingerprints from fired cartridge cases is challenging. Therefore, the characterization of chemical modifications and their effects on fingerprint integrity post-firing is essential. In this study, the primary fingerprint lipids, including myristic acid, pentadecanoic acid, palmitoleic acid, palmitic acid, stearic acid, squalene, and cholesterol in fired and unfired cartridges, were extracted with acetonitrile, followed by derivatization using N,O-Bis(trimethylsilyl)trifluoroacetamide with 1% trimethylchlorosilane (BSTFA/1%TMCS). Squalane was used as the internal standard, and all quantifications were performed using gas chromatography coupled with mass spectrometry using a triple-quadrupole mass filter. All lipids identified in the unfired cartridges were also detected in the fired cartridges, and statistical analysis using Student's t-test and F tests was performed with a 95% confidence level. The concentration of lipids in the unfired cartridges was found to be similar to that detected in the fired cartridges, except for squalene, the recovery of which was 28% lower in the fired cartridges.
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Patients with Schizophrenia may show different clinical presentations, not only regarding inter-individual comparisons but also in one specific subject over time. In fMRI studies, functional connectomes have been shown to carry valuable individual level information, which can be associated with cognitive and behavioral variables. Moreover, functional connectomes have been used to identify subjects within a group, as if they were fingerprints. For the particular case of Schizophrenia, it has been shown that there is reduced connectome stability as well as higher inter-individual variability. Here, we studied inter and intra-individual heterogeneity by exploring functional connectomes' variability and related it with clinical variables (PANSS Total scores and antipsychotic's doses). Our sample consisted of 30 patients with First Episode of Psychosis and 32 Healthy Controls, with a test-retest approach of two resting-state fMRI scanning sessions. In our patients' group, we found increased deviation from healthy functional connectomes and increased intragroup inter-subject variability, which was positively correlated to symptoms' levels in six subnetworks (visual, somatomotor, dorsal attention, ventral attention, frontoparietal and DMN). Moreover, changes in symptom severity were positively related to changes in deviation from healthy functional connectomes. Regarding intra-subject variability, we were unable to replicate previous findings of reduced connectome stability (i.e., increased intra-subject variability), but we found a trend suggesting that result. Our findings highlight the relevance of variability characterization in Schizophrenia, and they can be related to evidence of Schizophrenia patients having a noisy functional connectome.
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Conectoma , Trastornos Psicóticos , Esquizofrenia , Humanos , Encéfalo/diagnóstico por imagen , Red Nerviosa/diagnóstico por imagen , Trastornos Psicóticos/diagnóstico por imagen , Esquizofrenia/diagnóstico por imagen , Imagen por Resonancia MagnéticaRESUMEN
An old electroplating plant in Sepetiba Bay discharged metal-enriched wastes into the surrounding mangroves for 30 years (from the 1960s to 1990s), resulting in a hotspot zone of legacy sediments highly concentrated in toxic trace metals. This study applies Cu and Pb isotope systems to investigate the contributions of past punctual sources relative to emerging modern diffuse sources. The electroplating activity imprinted particular isotopic signatures (average δ65CuSRM-976: 0.4 and 206Pb/207Pb: 1.14) distinct from the natural baseline and urban fluvial sediments. The isotopic compositions of tidal flat sediments show intermediate isotope compositions reflecting the mixing of Cu and Pb from the hotspot zone and terrigenous materials carried by rivers. Oyster isotope fingerprints match legacy sediments, attesting that anthropogenic Cu and Pb are bioavailable to the biota. These findings confirm the interest in combining two or more metal isotope systems to discriminate between modern and past metal source emissions in coastal environments.
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Metales Pesados , Contaminantes Químicos del Agua , Cobre/análisis , Metales Pesados/análisis , Plomo , Brasil , Galvanoplastia , Bahías , Contaminantes Químicos del Agua/análisis , Monitoreo del Ambiente/métodos , Isótopos/análisis , Biota , Sedimentos GeológicosRESUMEN
Vinegar is a versatile product used for food preservation, cooking, healthcare, and cleaning. In this study, 80 vinegar of different raw materials, aging time, and for the first time by the agronomic method of raw material cultivation were classified by spectralprint techniques with chemometrics. Datasets were obtained by proton nuclear magnetic resonance (1H NMR), Fourier transforms mid-infrared (FT-IR), near-infrared (NIR), and ultraviolet-visible (UV-vis); then evaluated by common dimension (ComDim) and partial least squares-discriminant analysis (PLS-DA). NMR with PLS-DA had the best prediction performance compared to other techniques, with accuracy values between 92.3 and 100 %, followed by FT-IR and UV-vis of 80.8 and 96.0 % and NIR between 69.2 and 84.0 %. The results indicated that the classification of vinegar according to the agronomic cultivation method is more complex than aging time or raw material. However, any of these spectralprint techniques have demonstrated that they can be used in the classification of vinegar.
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Ácido Acético , Quimiometría , Espectroscopía Infrarroja por Transformada de Fourier/métodos , Ácido Acético/química , Análisis Discriminante , Agricultura , Análisis de los Mínimos CuadradosRESUMEN
In this work, two Bacillus strains isolated from honey (Bacillus subtilis subsp. subtilis C4; access code HQ828992) and from a waste of an artisanal tannery (Bacillus amyloliquefaciens B31; access code KP893752) were evaluated in order to determine their antibacterial activity against five enteropathogenic Escherichia coli strains. The number of viable cultivable cells of the different strains of E. coli analyzed was determined by plate count. The crude cell-free supernatants of both Bacillus strains exerted anti-E. coli activities, whereas only the lipopeptide fraction of B31 had significant E. coli inhibition. The lipopeptides produced by the Bacillus were analyzed using matrix-assisted laser desorption-ionization mass spectrometry (MALDI MS). The analysis was conducted combining the profiles (fingerprints) of the lipopeptides mixture and the individual lipopeptide fragmentation (tandem mass spectrometry [MS/MS] mode), both obtained from the same lipopeptides mixture sample, for higher output. Data obtained from C4 and B31 revealed that surfactin homologues were the most abundant lipopeptides produced by both strains studied. Additionally, kurstakin, iturin, and fengycin homologues were detected. Using the MS/MS mode, it was demonstrated that isobar compounds belonging to different families were produced by each Bacillus strain (e.g., C-16 bacillomycin D was detected in B31 samples, meanwhile C-15 iturin C was detected in C4). MS/MS analysis contributed with relevant information about the type of lipopeptides synthesized by Bacillus strains studied in this work.
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Bacillus amyloliquefaciens , Bacillus , Humanos , Espectrometría de Masa por Láser de Matriz Asistida de Ionización Desorción/métodos , Escherichia coli , Espectrometría de Masas en Tándem/métodos , Lipopéptidos/química , Bacillus/química , Antibacterianos/farmacologíaRESUMEN
Depending on the magnitude and nature of a disaster, identifying the victims can be a complex task that requires coordinated work by disaster victim identification (DVI) teams based on pre-established protocols. Thus, the analysis of fingerprints has been presented as a method to establish, when possible, the identity of the victims during the DVI process. This study discusses the importance of this primary method of identification and the results obtained in four different disasters in which Brazilian DVI teams were involved: the Air France Flight AF447 plane crash in the Atlantic Ocean, floods and mudslides in the State of Rio de Janeiro, Brazil, the LaMia Flight 2933 plane crash in Colombia, and the tailings dam collapse in Brumadinho, Brazil. Here, we also report the use of the automatic fingerprint capture and identification system, called Alethia, developed by the Federal Police of Brazil and used in the victim identification process in the two latter events mentioned above.Key pointsThis article presents four different disasters that occurred in Brazil and overseas and involved Brazilian DVI teams in the identification process, focusing on fingerprint identification (Air France Flight AF447, floods and mudslides in the State of Rio de Janeiro, Brazil, LaMia Flight 2933, and the Brumadinho tailings dam collapse).This article also describes the evolution of the DVI process in Brazil, including a description of the technology currently used by Brazilian fingerprint experts (Alethia).This article reports how the Alethia System was used in the disasters and how it optimized the human identification process when compared to traditional methods.
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Fingerprints do not repeat, varying from region to region on the same fingerprint and from person to person. Using this morphological exclusivity in the individualization of people is considered one of the most reliable methods of identification worldwide. Many populations have been studied with respect to sex determination from fingerprints. In this study, the ridge density from two different areas - ulnar and radial - of the ten fingerprints from 100 Brazilian men and 100 Brazilian women was ascertained and statistically analyzed. The aim was to check whether these characteristics depended on sex to distinguish them categorically. Women had significantly higher ridge density in both areas for the fingers analyzed globally. Sometimes, men and women showed statistically significant differences in hands and fingers. From ulnar and radial ridge densities, this research developed thresholds for sexual discrimination cases of human identification in Brazil.
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Dermatoglifia , Caracteres Sexuales , Brasil , Femenino , Dedos , Antropología Forense , Humanos , MasculinoRESUMEN
Guarana is one of the most popular functional foods in the Amazon and widely used in the world. This work aimed to study the chemical composition of guarana produced by the main producing states and try to associate their geographical origin. We report an untargeted metabolomic analytical method performed by UHPLC-ESI-IT-MS and multivariate analysis (chemometrics) of guarana seeds, which was able to separate the samples according to their geographical origin. Previously, full chromatogram range was analyzed, and it could be observed that the two main compounds, catechin and epicatechin, have introduced large data variance in PCA analysis not related to the geographical origin of samples. After exclusion of the corresponding peaks, it was possible to obtain three main clusters corresponding to samples from Amazonas, Bahia and Mato Grosso. Thirteen dimers and trimers of procyanidins type A and B were identified by PCA and UHPLC-ESI-Q-TOF-MS/MS, as chemical markers of geographic origin.
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Paullinia , Cromatografía Líquida de Alta Presión , Extractos Vegetales , Semillas , Espectrometría de Masas en TándemRESUMEN
Introducción. La diabetes mellitus (DM) es una de las enfermedades crónicas más comunes, siendo una de las causas principales de mortalidad de la población mun-dial. La dermatoglifia es empleada como instrumento para el hallazgo de ciertos aspectos biológicos en diferentes poblaciones. Objetivo. Reconocer, a partir de una revisión sistemática, la relevancia que tiene la dermatoglifia como medio de hallazgo de diabetes mellitus. Metodología. Revisión de literatura científica en bases de datos como Sciencedi-rect, PubMed, Scopus y BVS, en las cuales se extrajo información después de co-rrer la ecuación de búsqueda con términos MESH. Posteriormente, fueron revisados para incluir aquellos artículos relacionados con DM y dermatoglifia. Para todo el proceso se siguió la metodología PRISMA, evaluando los artículos con la escala de sesgo de Cochrane y el nivel de evidencia y recomendación con escala SIGN. Resultados. Después de una revisión de 475 artículos, se incluyeron ocho artículos, y al ser evaluados fueron clasificados cinco artículos 2+ y tres 2-, con nivel de reco-mendación D. Conclusión. La dermatoglifía es una herramienta útil como medio de detección de la DM. Sin embargo, es necesario realizar estudios de cohortes para demostrarlo en di-ferentes poblaciones, como la colombiana. En ese sentido, se encuentra que el 70% de los artículos revisados demuestran que la predicción de hallazgo de DM es efectiva. Sin embargo, el 30% de las investigaciones dentro de esta revisión no consideran que sea una herramienta lo suficientemente óptima para descubrir la patología en la población.
Introduction. Diabetes mellitus (DM) is one of the most common chronic diseases, be-ing one of the main causes of mortality in the world population. Dermatoglyphics is used as an instrument for the discovery of certain biological aspects in different populations.Objective. To recognize, by doing a systematic review, the relevance of dermato-glyphics as a means of finding diabetes mellitus. Methodology. Review of scientific literature in databases such as Sciencedirect, PubMed, Scopus, and VHL, in which information was extracted after running the search equation with MESH terms. After that, they were revised to include those articles related to DM and dermatoglyphics. For the entire process, the PRISMA methodology was followed, evaluating the articles with the Cochrane bias scale and the level of evidence and recommendation with the SIGN scale. Results. After a review of 475 articles, eight articles were included, and when evalu-ated, five articles were classified as 2+ and three as 2-, with a level D recommendation. Conclusion. Dermatoglyphics is a useful tool as a means of detecting DM. However, it is necessary to carry out cohort studies to demonstrate this in different populations, such as the Colombian population. 70% of the reviewed articles show that the prediction of DM finding is effective. Nevertheless, 30% of the investigations within this review do not consider it to be a sufficiently optimal tool to discover the pathology in the population
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Dermatoglifia , Diabetes Mellitus , Enfermedad Crónica , Causalidad , Estudios de Cohortes , Predisposición Genética a la Enfermedad , Medical Subject Headings , Diagnóstico , Metodología como un Tema , Revisión SistemáticaRESUMEN
The seeds of Phaseolus vulgaris are a rich source of protein consumed around the world and are considered as the most important source of proteins and antioxidants in the Mexican diet. This work reports on the 1H NMR metabolomics profiling of the cultivars Peruano (FPe), Pinto (FPi), Flor de mayo (FM), Negro (FN) and Flor de junio (FJ). Total phenolics, total flavonoids and total protein contents were determined to complement the nutritional facts in seeds and leaves. According to our results, the metabolomics fingerprint of beans seeds and leaves were very similar, showing the presence of 52 metabolites, 46 in seeds and 48 in leaves, including 8 sugars, 17 amino acids, 15 organic acids, 5 nucleosides and 7 miscellaneous compounds. In seeds, free amino acids were detected in higher concentrations than in the leaves, whereas organic acids were more abundant in leaves than in seeds. With multivariate and cluster analysis it was possible to rank the cultivars according to their nutritional properties according to NMR profiling, then a machine learning algorithm was used to reveal the most important differential metabolites which are the key for correct classification. The results coincide in highlighting the FN seeds and FPe leaves for the best nutritional facts. Finally, in terms of cultivars, FN and FM present the best nutritional properties, with high protein and flavonoids content, as well as, a high concentration of amino acids and nucleosides.
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Phaseolus , Flavonoides , Espectroscopía de Resonancia Magnética , Metabolómica , FenolesRESUMEN
Opioids are potent painkillers, however, their therapeutic use requires close medical monitoring to diminish the risk of severe adverse effects. The G-protein biased agonists of the µ-opioid receptor (MOR) have shown safer therapeutic profiles than non-biased ligands. In this work, we performed extensive all-atom molecular dynamics simulations of two markedly biased ligands and a balanced reference molecule. From those simulations, we identified a protein-ligand interaction fingerprint that characterizes biased ligands. Then, we built and virtually screened a database containing 68,740 ligands with proven or potential GPCR agonistic activity. Exemplary molecules that fulfill the interacting pattern for biased agonism are showcased, illustrating the usefulness of this work for the search of biased MOR ligands and how this contributes to the understanding of MOR biased signaling.