Natural bioactive compounds include a broad diversity of structures and functionalities that provide an excellent pool of molecules for the production of nutraceuticals, functional foods, and food ...additives. Some of those compounds can be found in nature at high concentration such as polyphenols but others can only be found at very low levels, so that massive harvesting is needed to obtain sufficient amounts, and their structural diversity and complexity make chemical synthesis unprofitable. The inherent difficulties in screening and producing these compounds have led to the development of advanced technologies. The commonly used methods for their extraction are the conventional liquid–liquid or solid–liquid extraction and the advanced include pressurized‐liquid extraction, subcritical and supercritical extractions, and microwave‐ and ultrasound‐assisted extractions. In addition, these extraction techniques have been improved with previous steps (enzyme‐and instant controlled pressure drop‐assisted extractions) which help to release the compounds from the matrix. These technologies could provide in the next few years an innovative approach to increase the production of specific compounds for use as nutraceuticals or as ingredients in the design of functional foods.
The strange tautomeric equilibrium behavior exhibited by a new o-hydroxyphenyl diazepine derivative when the compound is analyzed both in solution and solid state opens the structural study of the ...enol-imino–keto-enamine forms and the influence of the intermolecular interactions in their equilibrium. The expected enol-imino form, in which the enol is part of a phenyl system and a strong O–H···N intramolecular hydrogen bond is established, results the most stable tautomer in gas phase (theoretical calculations) and was detected by NMR spectroscopy when the compound was dissolved in aprotic solvents. Nevertheless, the keto-enamine form ,in which the keto group integrates a cyclohexadienone moiety and the aromaticity of the phenol is lost, was the only tautomer in the crystal lattice according to single-crystal X-ray diffraction, vibrational spectroscopy, and diffuse reflectance results. The last form was also found as the main tautomer in UV–vis and NMR spectroscopy when a protic solvent was employed.
Phenolic compounds are known to have antioxidant capacity; however, there is little information about molecular interactions between particular phenolics found in fruits at different developmental ...stages. Therefore, the total antioxidant capacity of the phenolic compounds of a fruit may not correspond to the sum of individual antioxidant capacity given by antioxidants from that tissue. In this study, individual antioxidant capacity and the interactions of four major phenolic compounds (chlorogenic, gallic, protocatechuic and vanillic acid) found in 'Ataulfo' mango pulp were tested using the DPPH assay. Significant synergism was found in the majority of the all combinations, as well as the combination of the four phenolics. However, antagonism was also observed between some molecules. This work demonstrated particular interactions that may occur in a complex environment within the complex framework of a natural food. The present results may also assist in the future design of functional foods or ingredients based on their antioxidant activity and their synergistic or antagonist interactions.
DESIRS is a new undulator‐based VUV beamline on the 2.75 GeV storage ring SOLEIL (France) optimized for gas‐phase studies of molecular and electronic structures, reactivity and polarization‐dependent ...photodynamics on model or actual systems encountered in the universe, atmosphere and biosphere. It is equipped with two dedicated endstations: a VUV Fourier‐transform spectrometer (FTS) for ultra‐high‐resolution absorption spectroscopy (resolving power up to 106) and an electron/ion imaging coincidence spectrometer. The photon characteristics necessary to fulfill its scientific mission are: high flux in the 5–40 eV range, high spectral purity, high resolution, and variable and well calibrated polarizations. The photon source is a 10 m‐long pure electromagnetic variable‐polarization undulator producing light from the very near UV up to 40 eV on the fundamental emission with tailored elliptical polarization allowing fully calibrated quasi‐perfect horizontal, vertical and circular polarizations, as measured with an in situ VUV polarimeter with absolute polarization rates close to unity, to be obtained at the sample location. The optical design includes a beam waist allowing the implementation of a gas filter to suppress the undulator high harmonics. This harmonic‐free radiation can be steered toward the FTS for absorption experiments, or go through a highly efficient pre‐focusing optical system, based on a toroidal mirror and a reflective corrector plate similar to a Schmidt plate. The synchrotron radiation then enters a 6.65 m Eagle off‐plane normal‐incidence monochromator equipped with four gratings with different groove densities, from 200 to 4300 lines mm−1, allowing the flux‐to‐resolution trade‐off to be smoothly adjusted. The measured ultimate instrumental resolving powers are 124000 (174 µeV) around 21 eV and 250000 (54 µeV) around 13 eV, while the typical measured flux is in the 1010–1011 photons s−1 range in a 1/50000 bandwidth, and 1012–1013 photons s−1 in a 1/1000 bandwidth, which is very satisfactory although slightly below optical simulations. All of these features make DESIRS a state‐of‐the‐art VUV beamline for spectroscopy and dichroism open to a broad scientific community.
•An untargeted metabolomic approach was used for Colombian green coffee discrimination.•The power of high-resolution mass spectrometry was applied for markers elucidation.•Several found compounds ...could be related to the quality and health benefits of coffee.
An untargeted metabolomics approach based on HRMS has been applied to Colombian green coffee to develop a discrimination model to highlight the most differential compounds. For this purpose, 41 green coffee samples of different genotypes collected from 5 regions were analysed. Samples were extracted with aqueous and organic solvents to cover a wide range of compounds. Sample extracts were randomly injected and data were pre-processed with XCMS software. PCA was used to verify quality control samples behaviour, and PLS-DA and DD-SIMCA were employed to create models for discrimination using VIP variable selection method. Thirteen different compounds correctly separate green coffee samples according to their origin, several related to the quality and health benefits of coffee. Model validation was achieved using both cross-validation and an additional set with coffee samples from different harvest year. The results reveal that UHPLC-(Q)ToF MS-based metabolomics is a suitable tool to develop food origin discrimination strategies.
Primary ovarian insufficiency (POI) is a heterogeneous disorder associated with several genes. The majority of cases are still unsolved. Our aim was to identify the molecular diagnosis of a Brazilian ...cohort with POI. Genetic analysis was performed using a customized panel of targeted massively parallel sequencing (TMPS) and the candidate variants were confirmed by Sanger sequencing. Additional copy number variation (CNV) analysis of TMPS samples was performed by CONTRA. Fifty women with POI (29 primary amenorrhea and 21 secondary amenorrhea) of unknown molecular diagnosis were included in this study, which was conducted in a tertiary referral center of clinical endocrinology. A genetic defect was obtained in 70% women with POI using the customized TMPS panel. Twenty-four pathogenic variants and two CNVs were found in 48% of POI women. Of these variants, 16 genes were identified as BMP8B, CPEB1, INSL3, MCM9, GDF9, UBR2, ATM, STAG3, BMP15, BMPR2, DAZL, PRDM1, FSHR, EIF4ENIF1, NOBOX, and GATA4. Moreover, a microdeletion and microduplication in the CPEB1 and SYCE1 genes, respectively, were also identified in two distinct patients. The genetic analysis of eleven patients was classified as variants of uncertain clinical significance whereas this group of patients harbored at least two variants in different genes. Thirteen patients had benign or no rare variants, and therefore the genetic etiology remained unclear. In conclusion, next-generation sequencing (NGS) is a highly effective approach to identify the genetic diagnoses of heterogenous disorders, such as POI. A molecular etiology allowed us to improve the disease knowledge, guide decisions about prevention or treatment, and allow familial counseling avoiding future comorbidities.
Concerns have been raised about the possibility that inhibitors of the renin–angiotensin–aldosterone system (RAAS) could predispose individuals to severe COVID-19; however, epidemiological evidence ...is lacking. We report the results of a case-population study done in Madrid, Spain, since the outbreak of COVID-19.
In this case-population study, we consecutively selected patients aged 18 years or older with a PCR-confirmed diagnosis of COVID-19 requiring admission to hospital from seven hospitals in Madrid, who had been admitted between March 1 and March 24, 2020. As a reference group, we randomly sampled ten patients per case, individually matched for age, sex, region (ie, Madrid), and date of admission to hospital (month and day; index date), from Base de datos para la Investigación Farmacoepidemiológica en Atención Primaria (BIFAP), a Spanish primary health-care database, in its last available year (2018). We extracted information on comorbidities and prescriptions up to the month before index date (ie, current use) from electronic clinical records of both cases and controls. The outcome of interest was admission to hospital of patients with COVID-19. To minimise confounding by indication, the main analysis focused on assessing the association between COVID-19 requiring admission to hospital and use of RAAS inhibitors compared with use of other antihypertensive drugs. We calculated odds ratios (ORs) and 95% CIs, adjusted for age, sex, and cardiovascular comorbidities and risk factors, using conditional logistic regression. The protocol of the study was registered in the EU electronic Register of Post-Authorisation Studies, EUPAS34437.
We collected data for 1139 cases and 11 390 population controls. Among cases, 444 (39·0%) were female and the mean age was 69·1 years (SD 15·4), and despite being matched on sex and age, a significantly higher proportion of cases had pre-existing cardiovascular disease (OR 1·98, 95% CI 1·62–2·41) and risk factors (1·46, 1·23–1·73) than did controls. Compared with users of other antihypertensive drugs, users of RAAS inhibitors had an adjusted OR for COVID-19 requiring admission to hospital of 0·94 (95% CI 0·77–1·15). No increased risk was observed with either angiotensin-converting enzyme inhibitors (adjusted OR 0·80, 0·64–1·00) or angiotensin-receptor blockers (1·10, 0·88–1·37). Sex, age, and background cardiovascular risk did not modify the adjusted OR between use of RAAS inhibitors and COVID-19 requiring admission to hospital, whereas a decreased risk of COVID-19 requiring admission to hospital was found among patients with diabetes who were users of RAAS inhibitors (adjusted OR 0·53, 95% CI 0·34–0·80). The adjusted ORs were similar across severity degrees of COVID-19.
RAAS inhibitors do not increase the risk of COVID-19 requiring admission to hospital, including fatal cases and those admitted to intensive care units, and should not be discontinued to prevent a severe case of COVID-19.
Instituto de Salud Carlos III.
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•The role of F⋯F interactions has been evaluated experimental and theoretically.•Two tautomeric forms (enol-imino and keto-enamine) of BDZP were observed in solid state.•The relevance ...of weak intermolecular interactions in the supramolecular network of BDZP was also studied.
A new trifluoromethyl-1,5-benzodiazepine (BDZP) was synthesized from 2-trifluoromethyl chromone and o-phenylendiamine in ethanol. The X-ray crystal structure determination of BDZP shows that the compound exists in the solid as Enol-imine and Keto-enamine tautomeric, with prevalence of the former tautomer. The crystal packing of BDZP is stabilized by C–H⋯F, C–H⋯O, C–H⋯π, π⋯π stacking, lone pair (F) ⋯π and F⋯F interactions. These contacts were evaluated in detail by Hirshfeld surface analysis and DFT calculations. Energy framework calculations afforded to analyze and visualize the topology of the intermolecular interactions responsible for the crystal packing, showing that dispersion interaction prevails over the electrostatic energy in all structural motifs of BDZP.
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