Cultivation of Chlorella vulgaris in wastewater: biodiesel potential and wastewater remediation.

The present investigation has evaluated the use of effluents from a secondary municipal wastewater treatment plant for biomass production and potential of the biomass for biodiesel production. Cultivations of Chlorella vulgaris using wastewater, wastewater with supplementation, and WC medium were carried out. Effect of wastewater collected in different months on biomass productivity (BP) and lipid composition was studied. Methods based on NMR and GC-MS techniques were applied for determining the composition of the lipids and their fatty acid profile including poly unsaturated fatty acids (PUFAs). Lipids extracted are comprised of both neutral (tri acyl glycerides, TAG; free fatty acids, FFA) and polar (glyco glycero/phospho) lipids. The TAG content of the extracted lipids was determined in the range of 22.5-41.3% w/w. The NMR and GC-MS compositional results of microalgal lipids of biomasses cultivated in wastewater without nutrient supplementation, collected in different months, showed potential for biodiesel production. The fatty acid profiles of neutral and polar lipids, which are mainly comprised of saturated and unsaturated long alkyl chain (C16-C22) fatty acids, are potential sources for the biodiesel and food industry. The concentration of nitrates (45-78 mg L-1) in wastewater without supplementation, collected in different months, was found to be optimum to enable cultivation of biomasses with reasonably good BP of 21.5-28.1 mg L-1 day-1. Similar results have been obtained in the present work as well as reported in the literature in the case of WC medium (nitrate, 69 mg L-1) with BP of 25.5-28.2 mg L-1 day-1, thus highlighted the significance of the presented work.

The blood serum metabolome profile after different phases of a 4-km cycling time trial: Secondary analysis of a randomized controlled trial.

It has been assumed that exercise intensity variation throughout a cycling time trial (TT) occurs in alignment of various metabolic changes to prevent premature task failure. However, this assumption is based on target metabolite responses, which limits our understanding of the complex interconnection of metabolic responses during exercise. The current study characterized the metabolomic profile, an untargeted metabolic analysis, after specific phases of a cycling 4-km TT. Eleven male cyclists performed three separated TTs in a crossover counterbalanced design, which were interrupted at the end of the fast-start (FS, 600 ± 205 m), even-pace (EP, 3600 ± 190 m), or end-spurt (ES, 4000 m) phases. Blood samples were taken before any exercise and 5 min after exercise cessation, and the metabolomic profile characterization was performed using Nuclear Magnetic Resonance metabolomics. Power output (PO) was also continually recorded. There were higher PO values during the FS and ES compared to the EP (all p < 0.05), which were accompanied by distinct metabolomic profiles. FS showed high metabolite expression in TCA cycle and its related pathways (e.g., glutamate, citric acid, and valine metabolism); whereas, the EP elicited changes associated with antioxidant effects and oxygen delivery adjustment. Finally, ES was related to pathways involved in NAD turnover and serotonin metabolism. These findings suggest that the specific phases of a cycling TT are accompanied by distinct metabolomic profiles, providing novel insights regarding the relevance of specific metabolic pathways on the process of exercise intensity regulation.

Seasonal studies of aquatic humic substances from Amazon rivers: characterization and interaction with Cu (II), Fe (II), and Al (III) using EEM-PARAFAC and 2D FTIR correlation analyses.

Aquatic humic substances (AHS) are defined as an important components of organic matter, being composed as small molecules in a supramolecular structure and can interact with metallic ions, thereby altering the bioavailability of these species. To better understand this behavior, AHS were extracted and characterized from Negro River, located near Manaus city and Carú River, that is situated in Itacoatiara city, an area experiencing increasing anthropogenic actions; both were characterized as blackwater rivers. The AHS were characterized by 13C nuclear magnetic ressonance and thermochemolysis GC-MS to obtain structural characteristics. Interaction studies with Cu (II), Al (III), and Fe (III) were investigated using fluorescence spectroscopy applied to parallel factor analysis (PARAFAC) and two-dimensional correlation spectroscopy with Fourier transform infrared spectroscopy (2D-COS FTIR). The AHS from dry season had more aromatic fractions not derived from lignin and had higher content of alkyls moities from microbial sources and vegetal tissues of autochthonous origin, while AHS isolated in the rainy season showed more metals in its molecular architecture, lignin units, and polysacharide structures. The study showed that AHS composition from rainy season were able to interact with Al (III), Fe (III), and Cu (II). Two fluorescent components were identified as responsible for interaction: C1 (blue-shifted) and C2 (red-shifted). C1 showed higher complexation capacities but with lower complexation stability constants (KML ranged from 0.3 to 7.9 × 105) than C2 (KML ranged from 3.1 to 10.0 × 105). 2D-COS FTIR showed that the COO- and C-O in phenolic were the most important functional groups for interaction with studied metallic ions.

Influence of Silver Nanoparticles on the Metabolites of Two Transgenic Soybean Varieties: An NMR-Based Metabolomics Approach.

This study investigated the effect of AgNPs and AgNO3, at concentrations equivalent, on the production of primary and secondary metabolites on transgenic soybean plants through an NMR-based metabolomics. The plants were cultivated in a germination chamber following three different treatments: T0 (addition of water), T1 (addition of AgNPs), and T2 (addition of AgNO3). Physiological characteristics, anatomical analyses through microscopic structures, and metabolic profile studies were carried out to establish the effect of abiotic stress on these parameters in soybean plants. Analysis of the 1H NMR spectra revealed the presence of amino acids, organic acids, sugars, and polyphenols. The metabolic profiles of plants with AgNP and AgNO3 were qualitatively similar to the metabolic profile of the control group, suggesting that the application of silver does not affect secondary metabolites. From the PCA, it was possible to differentiate the three treatments applied, mainly based on the content of fatty acids, pinitol, choline, and betaine.

Metabolomic analysis of retinopathy stages and amputation in type 2 diabetes.

BACKGROUND: Diabetic retinopathy (DR) and limb amputation are frequent complications of diabetes that cannot always be explained by blood glucose control. Metabolomics is a science that is currently being explored in the search for biomarkers or profiles that identify clinical conditions of interest. OBJECTIVE: This study aimed to analyze, using a metabolomic approach, peripheral blood samples from type 2 diabetes mellitus (DM2) individuals, compared with those with diabetic retinopathy and limb amputation. METHODS: The sample consisted of 128 participants, divided into groups: control, DM2 without DR (DM2), non-proliferative DR (DRNP), proliferative DR (DRP), and DM2 amputated (AMP). Metabolites from blood plasma were classified by spectra using nuclear magnetic resonance (NMR), and the metabolic routes of each group using metaboanalyst. RESULTS: We identified that the metabolism of phenylalanine, tyrosine, and tryptophan was discriminant for the DRP group. Histidine biosynthesis, on the other hand, was statistically associated with the AMP group. The results of this work consolidate metabolites such as glutamine and citrulline as discriminating for DRP, and the branched-chain amino acids as important for DR. CONCLUSIONS: The results demonstrate the relationship between the metabolism of ketone bodies, with acetoacetate metabolite being discriminating for the DRP group and histidine being a significant metabolite in the AMP group, when compared to the DM2 group.

Optoelectronic Response to the Fluor Ion Bond on 4-(4,4,5,5-Tetramethyl-1,3,2-dioxoborolan-2-yl)benzaldehyde.

Boronate esters are a class of compounds containing a boron atom bonded to two oxygen atoms in an ester group, often being used as precursors in the synthesis of other materials. The characterization of the structure and properties of esters is usually carried out by UV-visible, infrared, and nuclear magnetic resonance (NMR) spectroscopic techniques. With the aim to better understand our experimental data, in this article, the density functional theory (DFT) is used to analyze the UV-visible and infrared spectra, as well as the isotropic shielding and chemical shifts of the hydrogen atoms 1H, carbon 13C and boron 11B in the compound 4-(4,4,5,5-tetramethyl-1,3,2-dioxoborolan-2-yl)benzaldehyde. Furthermore, this study considers the change in its electronic and spectroscopic properties of this particular ester, when its boron atom is coordinated with a fluoride anion. The calculations were carried out using the LSDA and B3LYP functionals in Gaussian-16, and PBE in CASTEP. The results show that the B3LYP functional gives the best approximation to the experimental data. The formation of a coordinated covalent B-F bond highlights the remarkable sensitivity of the NMR chemical shifts of carbon, oxygen, and boron atoms and their surroundings. Furthermore, this bond also highlights the changes in the electron transitions bands n → π* and π → π* during the absorption and emission of a photon in the UV-vis, and in the stretching bands of the C=C bonds, and bending of BO2 in the infrared spectrum. This study not only contributes to the understanding of the properties of boronate esters but also provides important information on the interactions and responses optoelectronic of the compound when is bonded to a fluorine atom.

Síndrome de la arteria de Percheron, a propósito de un caso / Percheron artery syndrome: A case report

Resumen Introducción: El síndrome de Percheron es una entidad infrecuente de difícil determinación clínica y que es causada por la oclusión de la arteria de Percheron. Presentación del caso: Paciente masculino de 71 años que llega obnubilado al servicio de urgencias, con disartria, hemiparesia izquierda, signo de Babinski bilateral, ptosis palpebral derecha, con exotropía, limitación total de la aducción del ojo derecho y abducción parcial del izquierdo, con imposibilidad de supraducción e infraducción de ambos ojos. Además, tenía reflejo oculocefálico vertical ausente bilateralmente y horizontal derecho ausente, pupilas anisocóricas y reflejo fotomotor ausente en ambos ojos. La imágenes obtenidas por resonancia magnética nuclear (RMN) (T1W, T2, T2-FLAIR y técnicas de difusión) demostraron que hubo un infarto de la arteria de Percheron. El paciente se mantuvo por 10 días hospitalizado y evolucionó favorablemente. Discusión: El síndrome de Percheron cursa con una triada clásica caracterizada por alteración de la conciencia, deterioro cognitivo y parálisis de la mirada vertical, a lo que se le añade hemiplejía, ataxia cerebelosa y déficit oculomotor y, si se acompaña de lesiones mesencefálicas, se produce un síndrome tálamo-peduncular. La sospecha clínica de esta patología constituye un desafío en la práctica médica, debido a la infrecuencia de presentación, variabilidad de alteraciones neurológicas y la dificultad que ofrecen los estudios imagenológicos de urgencia. Conclusiones: Hemos descrito una entidad infrecuente y de difícil determinación clínica, en la cual, los criterios para el diagnóstico son fundamentalmente imagenológicos, siendo de elección la RMN. La evolución y el pronóstico dependerán de la extensión del proceso, las estructuras involucradas, el diagnóstico y su tratamiento oportuno.

Abstract Introduction: Percheron Syndrome is an infrequent entity that is difficult to determine clinically, caused by the occlusion of the Percheron artery. Case presentation: We present a 71-year-old male patient admitted to the emergency department: obtunded, with dysarthria, left hemiparesis, bilateral Babinsky's sign, right palpebral ptosis, with exotropia, total adduction limitation of the right eye and partial adduction of the right eye. abduction of the left with impossibility of supraduction and infraduction of both eyes. Absent vertical oculocephalic reflex bilaterally and absent right horizontal. Anisochoric pupils, photomotor reflex absent in both eyes. The images obtained by Nuclear Magnetic Resonance (T1W, T2, T2-FLAIR and diffusion techniques) showed infarction of the Percheron artery. He remained hospitalized for 10 days, and evolved favorably. Discussion. Percheron Syndrome presents with a classic triad characterized by altered consciousness, cognitive impairment and paralysis of vertical gaze, to which is added hemiplegia, cerebellar ataxia and oculomotor deficit, if accompanied by mesencephalic lesions, producing a Thalamopeduncular Syndrome. The clinical suspicion of this pathology constitutes a challenge in medical practice, due to the infrequency of presentation, variability of neurological alterations and the difficulty offered by emergency imaging studies. Conclusions. We have described a rare entity that is difficult to determine clinically, in which the criteria for diagnosis are fundamentally imaging, with MRI being the choice. The evolution and prognosis will depend on the extent of the process, structures involved in addition to the diagnosis and timely treatment.

Understanding the Structural Requirements of Peptide-Protein Interaction and Applications for Peptidomimetic Development.

Protein-protein interaction is at the heart of most biological processes, and small peptides that bind to protein binding sites are resourceful tools to explore and understand the structural requirements for these interactions. In that sense, phage display is a well-suited technology to study protein-protein interactions, as it allows for unbiased screening of billions of peptides in search for those that interact with a protein binding domain. Here, we will illustrate how two distinct but complementary approaches, phage display and nuclear magnetic resonance (NMR), can be utilized to unveil structural details of peptide-protein interaction. Finally, knowledge derived from phage mutagenesis and NMR studies can be streamlined for quick peptidomimetic design and synthesis using the retroinversion approach to validate using in vitro and in vivo assays the therapeutic potential of peptides identified by phage display.

A Decrease in Branched-Chain Amino Acids after a Competitive Male Professional Volleyball Game-A Metabolomic-Based Approach.

A competitive volleyball game is a highly metabolic and physically demanding event for professional players. This study aimed to investigate whether a single game at the end of a preseason promotes changes in the biochemical markers of physical exercise responses and the metabolomic profile of professional volleyball players. This cross-sectional study included 13 male Brazilian professional volleyball players. Food intake, body composition, heart rate, physical movement variables, and blood biochemical indicators were evaluated. For non-target metabolomic analysis, serum samples were subjected to 500 MHz Nuclear Magnetic Resonance. Data analysis showed no significant difference in the biochemical indicators after the game (p > 0.05). The level of metabolites present in the groups of the main components (ß-hydroxybutyrate, arginine/lysine, isoleucine, leucine, and valine) had decreased after the game. However, formic acid and histidine levels increased. Among the compounds not part of the main components, hypoxanthine and tyrosine increased, whereas low-density lipoprotein and very low-density lipoprotein levels decreased. After the game, the metabolomic profiles of players showed significant negative variations in essential amino acids (leucine, valine, and isoleucine). These decreases might be influenced by athlete diet and reduced glycogen storage due to lower carbohydrate intake, potentially impacting serum-essential amino acid levels via oxidation in skeletal muscle. The study provides insights for developing metabolic compensation strategies in athletes.

Highlights of three metabolites HDL and reduction in blood pressure values after dietary fiber supplementation in overweight and obese normotensive women: a metabolomic study.

INTRODUCTION: The prevalence of hypertension and obesity are a worldwide concern. OBJETIVES: Assess the metabolites profile after intervention with mixed dietary fiber in overweight and obese normotensive women. METHODS: This is a randomized double blind placebo-controlled study. Through a simple randomization process, two groups were allocated, with eleven women (group 1) receiving 12 g of mixed dietary fiber and thirteen women (group 2) receiving 12 g of placebo (corn starch) for eight weeks. Anthropometric and biochemical tests and lifestyle were analyzed. As for evaluation metabolomics, used a 1H NMR. The data matrix generated 96 samples and 225 variables, which was exported in the ASCII format for the "The Unscrumbler" statistics software (version 9.7, CAMO Process). RESULTS: After the intervention with mixed dietary fiber, significant differences were observed between the main types of metabolites, referring to the increase in the relative peak areas of in three HDL metabolites 4.94 ppm (0.0086*), HDL 1.28 ppm (0 .0337*), HDL 0.88 ppm (0.0224*) and an α-glucose metabolite 4.90 ppm (0.0106) and the reduction in systolic blood pressure (SBP) (0.0292*) of 7 mmHg in the reference range and in the placebo group there was a reduction in SBP (0.0118*) of 4 mmHg and of a choline metabolite 3.65 ppm (0.0266*), which does not call into question the validity of these results in the literature. CONCLUSION: The synergism of the functions of these statistically highlighted metabolites contributed to prevention the increase in SBP after fiber intervention in overweight and obese normotensive women.

Quantum chemical investigation of predominant conformation of the antibiotic azithromycin in water and DMSO solutions: thermodynamic and NMR analysis.

Azithromycin (AZM) is a macrolide-type antibiotic used to prevent and treat serious infections (mycobacteria or MAC) that significantly inhibit bacterial growth. Knowledge of the predominant conformation in solution is of fundamental importance for advancing our understanding of the intermolecular interactions of AZM with biological targets. We report an extensive density functional theory (DFT) study of plausible AZM structures in solution considering implicit and explicit solvent effects. The best match between the experimental and theoretical nuclear magnetic resonance (NMR) profiles was used to assign the preferred conformer in solution, which was supported by the thermodynamic analysis. Among the 15 distinct AZM structures, conformer M14, having a short intramolecular C6-OH … N H-bond, is predicted to be dominant in water and dimethyl sulfoxide (DMSO) solutions. The results indicated that the X-ray structure backbone is mostly conserved in solution, showing that large flexible molecules with several possible conformations may assume a preferential spatial orientation in solution, which is the molecular structure that ultimately interacts with biological targets.

Asociación de variables morfológicas de tipo de acromion con lesiones del manguito rotador por resonancia magnética nuclear / Association of morphological variables of acromion type with rotator cuff lesions by nuclear magnetic resonance

Resumen: Introducción: el acromion es una pequeña porción de la escápula que se extiende hacia la región anterior desde la espina de la escápula. Tradicionalmente se clasifica al acromion por la forma de su superficie inferior en un plano sagital. Se ha encontrado que la morfología acromial está rela-cionada con la lesión del manguito rotador. Objetivo: determinar la asociación entre el tipo de acromion con una mayor incidencia de ruptura de manguito rotador. Población de estudio: pacientes que acudan al Servicio de Traumatología y Ortopedia de un hospital privado de tercer nivel en la ciudad de Monterrey por hombro doloroso y a los cuales se les haya realizado una resonancia magnética simple de hombro. Material y métodos: se realizó un estudio de tipo transversal, retrospectivo y descriptivo, en el cual se revisaron 273 estudios de resonancia magnética en pacientes que cumplieran los criterios de inclusión. Se reportó el tipo de acromion según la clasificación morfológica en tipo I a IV y el estado del manguito rotador: sin ruptura, ruptura parcial o ruptura completa, haciendo una comparación entre hombro derecho e izquierdo. Resultados: se obtuvo un valor de p = 0.473 por lo que se concluye que no existe una asociación entre el tipo de acromion y el estado del manguito rotador. Conclusión: en el presente estudio, a diferencia de lo publicado en la literatura, se obtuvo que el acromion tipo II fue al que se asoció la mayoría de los casos con ruptura del manguito rotador.

Abstract: Introduction: the acromion is a small portion of the scapula that extends towards the anterior region from the spine of the scapula. Traditionally, the acromion is classified by the shape of its inferior surface in a sagittal plane. Acromial morphology has been found to be related to rotator cuff injury. Objective: to determine the association between the type of acromion with a higher incidence of rotator cuff rupture. Study population: patients who come to the Traumatology and Orthopedics Service of a third level hospital at Monterrey, Mexico, due to a painful shoulder and who have undergone a simple magnetic resonance of the shoulder. Material and methods: a cross-sectional, retrospective and descriptive study was carried out, in which 273 magnetic resonance studies were reviewed in patients who met the inclusion criteria. The type of acromion was reported according to the morphological classification in type I to IV and the state of the rotator cuff: without rupture, partial rupture or complete rupture, making a comparison between right and left shoulder. Results: in this study we found a value of p = 0.473 which concludes that there is no relation between the type of acromion and the injury of the rotator cuff. Conclusion: in the present study, unlike what has been published in the literature, it was found that type II acromion was the one that was associated in most cases with a rotator cuff tear.

Metabolic Disturbances in the Gut-brain Axis of a Mouse Model of MPTP-induced Parkinsonism Evaluated by Nuclear Magnetic Resonance.

Parkinson's Disease is a synucleinopathy that primarily affects the dopaminergic cells of the central nervous system, leading to motor and gastrointestinal disturbances. However, intestinal peripheral neurons undergo a similar neurodegeneration process, marked by α-synuclein (αSyn) accumulation and loss of mitochondrial homeostasis. We investigated the metabolic alterations in different biometrics that compose the gut-brain axis (blood, brain, large intestine, and feces) in an MPTP-induced mouse model of sporadic Parkinson's Disease. Animals received escalating administration of MPTP. Tissues and fecal pellets were collected, and the metabolites were identified through the untargeted Nuclear Magnetic Resonance spectroscopic (1H NMR) technique. We found differences in many metabolites from all the tissues evaluated. The differential expression of metabolites in these samples mainly reflects inflammatory aspects, cytotoxicity, and mitochondrial impairment (oxidative stress and energy metabolism) in the animal model used. The direct evaluation of fecal metabolites revealed changes in several classes of metabolites. This data reinforces previous studies showing that Parkinson's disease is associated with metabolic perturbation not only in brain-related tissues, but also in periphery structures such as the gut. In addition, the evaluation of the microbiome and metabolites from gut and feces emerge as promising sources of information for understanding the evolution and progression of sporadic Parkinson's Disease.

Sacroileítis piógena en pediatría: reporte de caso y revisión de la literatura / Pediatric Pyogenic Sacroiliitis: Case Report and Literature Review / Sacroileíte piogênica em pediatria: relato de caso e revisão da literatura

Resumen: Las infecciones osteoarticulares en pacientes pediátricos están asociadas a morbilidad significativa y riesgo de secuelas funcionales o anatómicas, que requieren intervenciones quirúrgicas, en ciertas ocasiones. La sacroileítis piógena (SP) es una infección bacteriana osteoarticular que abarca un pequeño porcentaje del total de las artritis sépticas. La sintomatología es imprecisa, lo que hace retrasar el diagnóstico de la enfermedad y, consecuentemente, llevar a posibles complicaciones como abscesos, sepsis y deformación de las articulaciones. En la actualidad, la resonancia magnética nuclear (RMN) es el método diagnóstico más útil en razón a su relativamente fácil acceso y alta sensibilidad. El inicio del manejo antibiótico adecuado implica una rápida regresión de los síntomas. Presentamos el caso clínico de una paciente escolar atendida en un hospital de Bogotá, Colombia, quien presentó un cuadro de SP, sospechado con base en la anamnesis y examen físico para finalmente ser confirmado por imagenología y cultivo microbiológico.

Abstract: Osteoarticular infections in pediatric patients are associated with significant morbidity and the risk of functional and/or anatomical sequelae, often requiring surgical interventions. Pyogenic sacroiliitis is a rare bacterial infection affecting the osteoarticular region, accounting for a small percentage of all septic arthritis cases. The symptomatology is imprecise, leading to delayed diagnosis and potential complications such as abscesses, sepsis and joint deformities. Currently, nuclear magnetic resonance is the most useful diagnostic method due to its relatively easy accessibility and high sensitivity. Initiating appropriate antibiotic treatment results in a rapid regression of symptoms. We present the clinical case of a school- aged patient treated at a hospital in Bogotá, Colombia. The patient exhibited symptoms indicative of pyogenic sacroiliitis, suspected based on the anamnesis and physical examination, and later confirmed through imaging and microbiological culture.

Resumo: As infecções osteoarticulares em pacientes pediátricos estão associadas a morbidade significativa e risco de sequelas funcionais ou anatômicas, que podem requerer intervenções cirúrgicas em certas ocasiões. A sacroileíte piogênica (SP) é uma infecção bacteriana osteoarticular que abrange uma pequena porcentagem do total de artrites sépticas. A sintomatologia é imprecisa, o que pode atrasar o diagnóstico da doença e, consequentemente, levar a complicações como abscessos, sepse e deformação das articulações. Atualmente, a ressonância magnética nuclear (RMN) é o método diagnóstico mais útil devido ao seu acesso relativamente fácil e alta sensibilidade. O início do manejo antibiótico adequado implica uma rápida regressão dos sintomas. Apresentamos o caso clínico de uma paciente escolar atendida em um hospital em Bogotá, Colômbia, que apresentou um quadro de SP, suspeito com base na anamnese e exame físico, sendo posteriormente confirmado por imagem e cultura microbiológica.

Urinary metabolomic biomarker candidates for skeletal muscle wasting in patients with rheumatoid arthritis.

BACKGROUND: Rheumatoid arthritis (RA) is an autoimmune disease that affects the joints, leading to chronic synovial inflammation and local tissue destruction. Extra-articular manifestations may also occur, such as changes in body composition. Skeletal muscle wasting is often observed in patients with RA, but methods for assessing loss of muscle mass are expensive and not widely available. Metabolomic analysis has shown great potential for identifying changes in the metabolite profile of patients with autoimmune diseases. In this setting, urine metabolomic profiling in patients with RA may be a useful tool to identify skeletal muscle wasting. METHODS: Patients aged 40-70 years with RA have been recruited according to the 2010 ACR/EULAR classification criteria. Further, the Disease Activity Score in 28 joints using the C-reactive protein level (DAS28-CRP) determined the disease activity. The muscle mass was measured by Dual X-ray absorptiometry (DXA) to generate the appendicular lean mass index (ALMI) by summing the lean mass measurements for both arms and legs and dividing them by height squared (kg/height2 ). Finally, urine metabolomic analysis by 1 H nuclear magnetic resonance (1 H-NMR) spectroscopy was performed and the metabolomics data set analysed using the BAYESIL and MetaboAnalyst software packages. Principal component analysis (PCA) and partial least squares-discriminant analysis (PLS-DA) were applied to the 1 H-NMR data, followed by Spearman's correlation analysis. The combined receiver operating characteristic curve (ROC) was calculated, as well as the logistic regression analyses to establish a diagnostic model. The significance level at P < 0.05 was set for all analyses. RESULTS: The total set of subjects investigated included 90 patients with RA. Most patients were women (86.7%), with a mean age of 56.5 ± 7.3 years old and a median DAS28-CRP of 3.0 (IQR 1.0-3.0). Fifteen metabolites were identified in the urine samples with high variable importance in projection (VIP scores) by MetaboAnalyst. Of these, dimethylglycine (r = 0.205; P = 0.053), oxoisovalerate (r = -0.203; P = 0.055), and isobutyric acid (r = -0.249; P = 0.018) were significantly correlated with ALMI. Based on the low muscle mass (ALMI ≤6.0 kg/m2 for women and ≤8.1 kg/m2 for men) a diagnostic model have been established with dimethylglycine (area under the curve [AUC] = 0.65), oxoisovalerate (AUC = 0.49), and isobutyric acid (AUC = 0.83) with significant sensitivity and specificity. CONCLUSIONS: Isobutyric acid, oxoisovalerate, and dimethylglycine from urine samples were associated with low skeletal muscle mass in patients with RA. These findings suggest that this group of metabolites may be further tested as biomarkers for identification of skeletal muscle wasting.

Quality Attributes and Metabolic Profiles of Uvaia (Eugenia pyriformis), a Native Brazilian Atlantic Forest Fruit.

The uvaia is a native Brazilian Atlantic Forest Myrtaceae fruit with a soft pulp, ranging from yellow to orange, with a sweet acidic flavor and sweet fruity aroma. Uvaias present consumption potential, but their physicochemical characteristics are still understudied. In this context, we describe herein the metabolites of uvaia that have been determined by nuclear magnetic resonance spectroscopy. We screened 41 accessions and selected 10 accessions based on their diversity of physicochemical attributes, i.e., their fresh mass, height, diameter, yield, seed mass, total soluble solids, and titratable acidity. Twenty-six metabolites were identified, including sugars, acids, and amino acids. The results of this study comprise the most complete report on sugars and acids in uvaias. The relevant metabolites in terms of abundance were the reducing sugars glucose and fructose, as well as malic and citric acids. Furthermore, this study represents the first description of the uvaia amino acid profile and an outline of its metabolic pathways. Uvaia quality attributes differ among accessions, demonstrating high variability, diversity, and several possibilities in different economic areas. Our findings may help in future breeding programs in the selection of plant material for industries such as food and pharmaceuticals.

Characterization of the 1-(5-(4,5-Dimethyl-1,3,2-dioxoborolan-2-yl)thiophen-2-yl)ethanone Using NMR 13C, 1H and 11B through the Density Functional Theory.

The use of computational methods that allow us to perform characterization on new compounds is not a novelty; nevertheless, the degree of complexity of the structures makes their study more challenging since new techniques and methods are required to adjust to the new structural model. The case of nuclear magnetic resonance characterization of boronate esters is fascinating because of its widespread use in materials science. In this paper, we use density functional theory to characterize the structure of the compound 1-[5-(4,5-Dimethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]ethanonea by means of nuclear magnetic resonance. We studied the compound in its solid form with the PBE-GGA and PBEsol-GGA functionals, with a set of plane wave functions and an augmented wave projector, which included gauge in CASTEP and its molecular structure with the B3LYP functional using the package Gaussian 09. In addition, we performed the optimization and calculation of the chemical shifts and isotropic nuclear magnetic resonance shielding of 1H, 13C, and 11B. Finally, we analyzed and compared the theoretical results with experimental diffractometric data observing a good approximation.

NMR-Based Metabolomics Demonstrates a Metabolic Change during Early Developmental Stages from Healthy Infants to Young Children.

The present study aims to identify the salivary metabolic profile of healthy infants and young children, and to correlate this with age, salivary gland maturation, and dentition. Forty-eight children were selected after clinical evaluation in which all intraoral structures were examined. Total unstimulated saliva was collected, and salivary metabolites were analyzed by 1H Nuclear Magnetic Resonance (NMR) at 25 °C. Partial least squares discriminant analysis (PLS-DA), orthogonal PLS-DA (O-PLS-DA), and univariate analysis were used, adopting a 95% confidence interval. The study showed a distinct salivary metabolomic profile related to age and developmental phase. The saliva of children in the pre-eruption teeth period showed a different metabolite profile than that of children after the eruption. However, more evident changes were observed in the saliva profile of children older than 30 months. Alanine, choline, ethanol, lactate, and sugar region were found in higher levels in the saliva of patients before 30 months old. Acetate, N-acetyl sugar, butyrate, caproate, creatinine, leucine, phenylalanine, propionate, valine, succinate, and valerate were found to be more abundant in the saliva of children after 30 months old. The saliva profile is a result of changes in age and dental eruption, and these findings can be useful for monitoring the physiological changes that occur in infancy.

The association between triglyceride-rich lipoproteins, circulating leukocytes, and low-grade inflammation: The Brazilian Longitudinal Study of Adult Health (ELSA-Brasil).

BACKGROUND: Experimental studies have linked triglyceride-rich lipoproteins (TRLs) to inflammation, but the extent of this phenomenon in vivo has not been completely elucidated. OBJECTIVE: We investigated the association between TRL subparticles and inflammatory markers (circulating leukocytes, plasma high-sensitivity C-reactive protein [hs-CRP], and GlycA) in the general population. METHODS: This was a cross-sectional analysis of the Brazilian Longitudinal Study of Adult Health (ELSA-Brasil). TRLs (number of particles per unit volume) and GlycA were measured by nuclear magnetic resonance spectroscopy. The association between TRLs and inflammatory markers was determined by multiple linear regression models adjusted for demographic data, metabolic conditions, and lifestyle factors. Standardized regression coefficients (beta) with 95% confidence intervals are reported. RESULTS: The study population comprised 4,001 individuals (54% females, age 50 ± 9 years). TRLs, especially medium and large subparticles, were associated with GlycA (beta 0.202 [0.168, 0.235], p<0.001 for total TRLs). There was no association between TRLs and hs-CRP (beta 0.022 [-0.011, 0.056], p = 0.190). Medium, large, and very large TRLs were associated with leukocytes, with stronger connections with neutrophils and lymphocytes than monocytes. When TRL subclasses were analyzed as the proportion of the total pool of TRL particles, medium and large TRLs were positively related to leukocytes and GlycA, whereas smaller particles were inversely associated. CONCLUSIONS: There are different patterns of association between TRL subparticles and inflammatory markers. The findings support the hypothesis that TRLs (especially medium and larger subparticles) may induce a low-grade inflammatory environment that involves leukocyte activation and is captured by GlycA, but not hs-CRP.