Molecular insight into endosulfan degradation by Ese protein from Arthrobacter: Evidence-based structural bioinformatics and quantum mechanical calculations.

Endosulfan is an organochlorine insecticide widely used for agricultural pest control. Many nations worldwide have restricted or completely banned it due to its extreme toxicity to fish and aquatic invertebrates. Arthrobacter sp.

Chiral supramolecular polymers.

As an active branch within the field of supramolecular polymers, chiral supramolecular polymers (SPs) are an excellent benchmark to generate helical structures that can clarify the origin of homochirality in Nature or help determine new exciting functionalities of organic materials. Herein, we highlight the most utilized strategies to build up chiral SPs by using chiral monomeric units or external stimuli. Selected examples of transfer of asymmetry, in which the point or axial chirality contained by the monomeric units is efficiently transferred to the supramolecular scaffold yielding enantioenriched helical structures, will be presented.

Population Pharmacokinetics of Digoxin in Nonagenarian Patients: Optimization of the Dosing Regimen.

Objective: The aim of this study was to develop a population pharmacokinetic model of digoxin in patients over 90 years old and to propose an equation for adjusting digoxin dose in this population.

Methods: We included 326 nonagenarian patients admitted to Severo Ochoa University Hospital (Spain) who received digoxin and were under therapeutic drug monitoring. All data were retrospectively collected, and population modeling was performed with non-linear mixed-effect modeling software (NONMEM).

Recovering sensitivity lost through convection in pure shift NMR.

Practical pure shift NMR experiments, especially on instruments equipped with cryoprobes, can sometimes give very disappointing results. Here we show for the first time that this is a consequence of signal loss due to sample convection, and demonstrate a simple adjustment to common pure shift NMR experiments that restores the lost signal.

Living at the edge: the functional niche occupation of woody plant communities in the submediterranean ecotone.

Background And Aims: Submediterranean areas are rich ecotones, where slight modifications in environmental conditions can lead to substantial changes in the composition of plant communities. They thus offer an ideal scenario to examine plant community assembly. In this study, we followed a trait-based approach including intraspecific variability to elucidate (1) the relationship between niche occupancy components and species richness, (2) the processes governing the assembly of these communities and (3) the contribution of intraspecific trait variability in shaping the functional trait space.

Estimation of genetic parameters for feed efficiency traits using random regression models in dairy cattle.

Feed efficiency has become an increasingly important research topic in recent years. As feed costs rise and the environmental impacts of agriculture become more apparent, improving the efficiency with which dairy cows convert feed to milk is increasingly important. However, feed intake is expensive to measure accurately on large populations, making the inclusion of this trait in breeding programs difficult.

Rapid Measurement of Heteronuclear Coupling Constants in Complex NMR Spectra.

The NMR analysis of fluorine-containing molecules, increasingly widespread due to their importance in pharmaceuticals and biochemistry, poses significant challenges. Severe peak overlap in the proton spectrum often hinders the extraction of critical structural information in the form of heteronuclear scalar coupling constants, which are crucial for determining pharmaceutical properties and biological activity. Here, a new method, IPAP-FESTA, is reported that drastically simplifies measurements of the signs and magnitudes of proton-fluorine couplings.

Weakly Self-Assembled [6]Helicenes: Circularly Polarized Light and Spin Filtering Properties.

Self-assembling features, chiroptical activity, and spin filtering properties are reported for 2,15- and 4,13-disubstituted [6]helicenes decorated in their periphery with 3,4,5-tris(dodecyloxy)-N-(4-ethynylphenyl)benzamide moieties. The weak non-covalent interaction between these units conditions the corresponding circularly polarized luminescence and spin polarization. The self-assembly is overall weak for these [6]helicene derivatives that, despite the formation of H-bonding interactions between the amide groups present in the peripheral moieties, shows very similar chiroptical properties both in the monomeric or aggregated states.

Species Richness in Sheep and Goats from Lithuania.

Contradictory data is available on the intermediate host specificity of spp. in farm animals. Therefore, the current work aimed at molecularly testing samples of sheep and goats reared in Lithuania to identify species described in other intermediate hosts but suspected to be non-canonical parasites to these small ruminants.

Determining the selectivity of a tetra-phosphorylated biomimetic peptide towards uranium in the presence of competing cations through the simultaneous coupling of HILIC to ESI-MS and ICP-MS.

A cyclic tetra-phosphorylated biomimetic peptide (pS1368) has been proposed as a promising starting structure to design a decorporating agent of uranyl (UO) due to its affinity being similar to that of osteopontin (OPN), a target UO protein in vivo. The determination of this peptide's selectivity towards UO in the presence of competing endogenous elements is also crucial to validate this hypothesis. In this context, the selectivity of pS1368 towards UO in the presence of Ca, Cu and Zn was determined by applying the simultaneous coupling of hydrophilic interaction chromatography (HILIC) to electrospray ionization (ESI-MS) and inductively coupled plasma (ICP-MS) mass spectrometry.

Dilution-Induced Deposition of Concentrated Binary Mixtures of Cationic Polysaccharides and Surfactants.

This work investigates the effect of dilution on the phase separation process of binary charged polysaccharide-surfactant mixtures formed by two cationic polysaccharides and up to four surfactants of different nature (anionic, zwitterionic, and neutral), as well as the potential impact of dilution-induced phase separation on the formation of conditioning deposits on charged surfaces, mimicking the negative charge and wettability of damaged hair fibers. The results obtained showed that the dilution behavior of model washing formulations (concentrated polysaccharide-surfactant mixtures) cannot be described in terms of a classical complex precipitation framework, as phase separation phenomena occur even when the aggregates are far from the equilibrium phase separation composition. Therefore, dilution-enhanced deposition cannot be predicted in terms of the worsening of colloidal stability due to the charge neutralization phenomena, as common phase separation and, hence, enhanced deposition occurs even for highly charged complexes.

Formylation as a Chemical Tool to Modulate the Performance of Photosensitizers Based on Boron Dipyrromethene Dimers.

Heavy-atom-free photosensitizers are envisioned as the next generation of photoactive molecules for photo-theragnosis. In this approach, and after suitable irradiation, a single molecular scaffold is able to visualize and kill tumour cells by fluorescence signalling and photodynamic therapy (PDT), respectively, with minimal side effects. In this regard, BODIPY-based orthogonal dimers have irrupted as suitable candidates for this aim.

Evaluating the potential of (epi)genotype-by-low pass nanopore sequencing in dairy cattle: a study on direct genomic value and methylation analysis.

Background: Genotype-by-sequencing has been proposed as an alternative to SNP genotyping arrays in genomic selection to obtain a high density of markers along the genome. It requires a low sequencing depth to be cost effective, which may increase the error at the genotype assigment. Third generation nanopore sequencing technology offers low cost sequencing and the possibility to detect genome methylation, which provides added value to genotype-by-sequencing.

Dietary Supplements Containing Oat Beta-Glucan and/or Green Coffee (Poly)phenols Showed Limited Effect in Modulating Cardiometabolic Risk Biomarkers in Overweight/Obese Patients without a Lifestyle Intervention.

Obesity has reached pandemic proportions and has become a major health concern worldwide. Therefore, it is necessary to find new strategies against this condition and its associated comorbidities. Green coffee polyphenols (GCP) and oat beta-glucans (BGs) have proven their hypolipidaemic and hypoglycaemic effects.

Tipping Bucket Rain Gauges in Hydrological Research: Summary on Measurement Uncertainties, Calibration, and Error Reduction Strategies.

Tipping bucket rain gauges (TBRs) continue to be one of the most widely used pieces of equipment for rainfall monitoring; they are frequently used for the calibration, validation, and downscaling of radar and remote sensing data, due to their major advantages-low cost, simplicity and low-energy consumption. Thus, many works have focused and continue to focus on their main disadvantage-measurement biases (mainly in wind and mechanical underestimations). However, despite arduous scientific effort, calibration methodologies are not frequently implemented by monitoring networks' operators or data users, propagating bias in databases and in the different applications of such data, causing uncertainty in the modeling, management, and forecasting in hydrological research, mainly due to a lack of knowledge.

Complexities underlying the breeding and deployment of Dutch elm disease resistant elms.

Dutch elm disease (DED) is a vascular wilt disease caused by the pathogens and with multiple ecological phases including pathogenic (xylem), saprotrophic (bark) and vector (beetle flight and beetle feeding wound) phases. Due to the two DED pandemics during the twentieth century the use of elms in landscape and forest restoration has declined significantly. However new initiatives for elm breeding and restoration are now underway in Europe and North America.

Characterization of Neospora caninum virulence factors NcGRA7 and NcROP40 in bovine target cells.

Bovine neosporosis is one of the major causes of reproductive failure in cattle worldwide, and differences in virulence between isolates have been widely shown. However, the molecular basis and mechanisms underlying virulence in Neospora caninum are mostly unknown. Recently, we demonstrated the involvement of NcGRA7 and NcROP40 in the virulence of N.

Bayesian estimation of parameters in viral dynamics models with antiviral effect of interferons in a cell culture.

The goal of this work is to estimate the efficacy of interferon therapy in the inhibition of infection by the human immunodeficiency virus type 1 (HIV-1) in a cell culture. For this purpose, three viral dynamics models with the antiviral effect of interferons are presented; the dynamics of cell growth differ among the models, and a variant with Gompertz-type cell dynamics is proposed. A Bayesian statistics approach is used to estimate the cell dynamics parameters, viral dynamics and interferon efficacy.

Layer-by-Layer Nanoassemblies for Vaccination Purposes.

In recent years, the availability of effective vaccines has become a public health challenge due to the proliferation of different pandemic outbreaks which are a risk for the world population health. Therefore, the manufacturing of new formulations providing a robust immune response against specific diseases is of paramount importance. This can be partially faced by introducing vaccination systems based on nanostructured materials, and in particular, nanoassemblies obtained by the Layer-by-Layer (LbL) method.

Ultra-selective 1D clean in-phase correlation spectroscopy.

Selective 1D COSY can unambiguously identify coupled spins but is often limited both by lack of selectivity, and by unfavourable multiplet lineshapes. Here, ultra-selective GEMSTONE excitation is employed with CLIP-COSY to provide through-bond correlations for nuclei whose NMR signals overlap. The new method is illustrated using the coccidiostat lasalocid and the immunosuppressant cyclosporin.

Empirical and process-based models predict enhanced beech growth in European mountains under climate change scenarios: A multimodel approach.

Process-based models and empirical modelling techniques are frequently used to (i) explore the sensitivity of tree growth to environmental variables, and (ii) predict the future growth of trees and forest stands under climate change scenarios. However, modelling approaches substantially influence predictions of the sensitivity of trees to environmental factors. Here, we used tree-ring width (TRW) data from 1630 beech trees from a network of 70 plots established across European mountains to build empirical predictive growth models using various modelling approaches.

Anomalous Colloidal Motion under Strong Confinement.

Diffusion of biological macromolecules in the cytoplasm is a paradigm of colloidal diffusion in an environment characterized by a strong restriction of the accessible volume. This makes of the understanding of the physical rules governing colloidal diffusion under conditions mimicking the reduction in accessible volume occurring in the cell cytoplasm, a problem of a paramount importance. This work aims to study how the thermal motion of spherical colloidal beads in the inner cavity of giant unilamellar vesicles (GUVs) is modified by strong confinement conditions, and the viscoelastic character of the medium.

Deposition of Graphene Oxide on an SPR Fiber Refractometer for Sensor Applications.

Graphene-based materials have been increasingly incorporated to optical fiber plasmonic sensors due to the peculiar physical and chemical properties of these materials (hardness and flexibility, high electrical and thermal conductivity, and very good adsorption for many substances, etc.). In this paper, we theoretically and experimentally showed how the addition of graphene oxide (GO) to optical fiber refractometers permits the development of surface plasmon resonance (SPR) sensors with very good characteristics.