Adverse effects of environmentally relevant concentration of microplastics on gill epithelium permeability in the euryhaline Mediterranean killifish Aphanius fasciatus.

Estuaries and lagoons are characterized by fluctuating salinity and significant amounts of microplastics (MPs) and are increasingly subjected to various anthropogenic pressures. We investigated whether the accumulation of MPs in the gills of fish inhabiting these fragile ecosystems alters osmoregulation and, consequently, their ability to tolerate fluctuating salinity. The effects of a 15-day exposure to an environmentally relevant concentration (20 μg/L) of spherical polystyrene microplastics (PS-MPs) with a diameter of 5 μm were assessed in the Mediterranean killifish Aphanius fasciatus, focusing on tissue and gene expression changes related to factors of paracellular and transcellular permeability of the gill epithelium during the transition from seawater to freshwater.

Effects of environmental factors on the oxidative status of Anemonia viridis in aquaculture systems.

Due to its depletion in natural settings, the potential for aquaculture of the cnidarian Anemonia viridis is currently attracting research interest. Knowledge about the physiology of this species is necessary to ensure optimal development of, and well-being in, aquaculture. This study tested the effects of different abiotic (limited sunlight, brackish water) and biotic (integrated multitrophic aquaculture or IMTA) conditions on A.

Study of Sterically Crowded Alkanes: Assessment of Non-Empirical Density Functionals Including Double-Hybrid (Cost-Effective) Methods.

We theoretically study here the homolytic dissociation reactions of sterically crowded alkanes of increasing size, carrying three different (bulky) substituents such as tert-butyl, adamantyl, and [1.1.1]propellanyl, employing a family of parameter-free functionals ranging from semi-local, to hybrid and double-hybrid models.

The Efficacy of Intratissue Percutaneous Electrolysis (EPI) and Nutritional Factors for the Treatment of Induced Tendinopathy in Wistar Rats: Hepatic Intermediary Metabolism Effects.

Achilles tendinopathy (TP) is characterized as the third most common disease of the musculoskeletal system, and occurs in three phases. There is currently no evidence of effective treatment for this medical condition. In this study, the modulatory effects of the minimally invasive technique intratissue percutaneous electrolysis (EPI) and combinations of EPI with four nutritional factors included in the diet, hydroxytyrosol (HT), maslinic acid (MA), glycine, and aspartate (AA), on hepatic intermediary metabolism was examined in Wistar rats with induced tendinopathy at various stages of TP.

Visualizing and Controlling of Photogenerated Electron-Hole Pair Separation in Monolayer WS Nanobubbles under Piezoelectric Field.

The piezoelectric properties of two-dimensional semiconductor nanobubbles present remarkable potential for application in flexible optoelectronic devices, and the piezoelectric field has emerged as an efficacious pathway for both the separation and migration of photogenerated electron-hole pairs, along with inhibition of recombination. However, the comprehension and control of photogenerated carrier dynamics within nanobubbles still remain inadequate. Hence, this study is dedicated to underscore the importance of detection and detailed characterization of photogenerated electron-hole pairs in nanobubbles to enrich understanding and strategic manipulation in two-dimensional semiconductor materials.

Computational Analysis of Polymeric Biodegradable and Customizable Airway Stent Designs.

The placement of endotracheal prostheses is a procedure used to treat tracheal lesions when no other surgical options are available. Unfortunately, this technique remains controversial. Both silicon and metallic stents are used with unpredictable success rates, as they have advantages but also disadvantages.

Axial-equatorial equilibrium in substituted cyclohexanes: a DFT perspective on a small but complex problem.

In Chemistry, complexity is not necessarily associated to large systems, as illustrated by the textbook example of axial-equatorial equilibrium in mono-substituted cyclohexanes. The difficulty in modelling such a simple isomerization is related to the need for reproducing the delicate balance between two forces, with opposite effects, namely the attractive London dispersion and the repulsive steric interactions. Such balance is a stimulating challenge for density-functional approximations and it is systematically explored here by considering 20 mono-substituted cyclohexanes.

Application to nonlinear optical properties of the RSX-QIDH double-hybrid range-separated functional.

The effective calculation of static nonlinear optical properties requires a considerably high accuracy at a reasonable computational cost, to tackle challenging organic and inorganic systems acting as precursors and/or active layers of materials in (nano-)devices. That trade-off implies to obtain very accurate electronic energies in the presence of externally applied electric fields to consequently obtain static polarizabilities ( ) and hyper-polarizabilities ( and ). Density functional theory is known to provide an excellent compromise between accuracy and computational cost, which is however largely impeded for these properties without introducing range-separation techniques.

Effect of Nutraceutical Factors on Hepatic Intermediary Metabolism in Wistar Rats with Induced Tendinopathy.

Tendinopathy (TP) is a complex clinical syndrome characterized by local inflammation, pain in the affected area, and loss of performance, preceded by tendon injury. The disease develops in three phases: Inflammatory phase, proliferative phase, and remodeling phase. There are currently no proven treatments for early reversal of this type of injury.

SOS1-RSX-QIDH: A spin-opposite-scaled range-separated-exchange quadratic-integrand double-hybrid density functional.

We develop and validate the SOS1-RSX-QIDH density functional, a one-parameter spin-opposite-scaled variant of the range-separated-exchange quadratic-integrand double-hybrid (RSX-QIDH) model. By entering into the family of spin-biased double hybrids, this new density functional benefits from an improved computational scaling that rivals with the one of hybrids, still conserving the accuracy of its RSX-QIDH version. As part of the latter family, this density functional is well-adapted to treat molecular systems that are particularly prone to self-interaction errors in their ground and excited states.

Interpenetrating alginate network as drug delivery matrix: Effects on protein stability and release.

The study investigates the rheological properties and protein release capacity of a uniform hydrogel composed of sodium alginate (SA) and poloxamer (P407). The hydrogel is prepared through the sustained release of calcium ions, resulting in a reinforced and homogeneous interpenetrating networks (IPNs) of SA and P407 polymeric chains. By adjusting the amount of crosslink agent, the hydrogel exhibites an adjustable dissolution ratio and adaptable gelling time.

Impact of probe sonication and sulfuric acid pretreatment on graphene exfoliation in water.

Graphene is a 2D material with promising commercial applications due to its physicochemical properties. Producing high-quality graphene economically and at large scales is currently of great interest and demand. Here, the potential of producing high-quality graphene at a large scale via water-phase exfoliation methods is investigated.

Assessment of the nonempirical r2SCAN-QIDH double-hybrid density functional against large and diverse datasets.

We update the Quadratic Integrand Double-Hybrid (QIDH) model [J. Chem. Phys.

RPA, an Accurate and Fast Method for the Computation of Static Nonlinear Optical Properties.

The accurate computation of static nonlinear optical properties (SNLOPs) in large polymers requires accounting for electronic correlation effects with a reasonable computational cost. The Random Phase Approximation (RPA) used in the adiabatic connection fluctuation theorem is known to be a reliable and cost-effective method to render electronic correlation effects when combined with density-fitting techniques and integration over imaginary frequencies. We explore the ability of the RPA energy expression to predict SNLOPs by evaluating RPA electronic energies in the presence of finite electric fields to obtain (using the finite difference method) static polarizabilities and hyperpolarizabilities.

Correlation exchange competition drives the singlet-triplet excited-state inversion in non-alternant hydrocarbons.

In this work, we focus on the understanding of the driving force behind the S-T excited-state energy inversion (which would thus violate Hund's rule, making the S state lower in energy than the T state) of two non-benzenoid non-alternant hydrocarbons, composed of odd-membered rings. The molecules considered here have identical chemical composition but different atomic configuration in space. The delicate interplay between structural and electronic factors that might induce inversion and its energy extension, only by a few meV, is systematically investigated here by state-of-the-art calculations.

Temporal changes in the genotypes of Paslahepevirus balayani in southern Spain and their possible link with changes in pig trade imports.

Introduction: Paslahepevirus balayani (HEV) is an endemic zoonotic disease ranked as a major cause of acute hepatitis in Europe. Most infections occurring in Europe are due to the endemic several subtypes of genotype 3, through the consumption of raw or undercooked pork, observing a genotype geographical distribution pattern among countries Because of global changes in the pig and pork trading markets, subtype distribution might vary. We aimed to evaluate the temporal distribution of HEV genotypes in patients from southern Spain with acute hepatitis to determine whether these changes were related to the pig import trade during the study period between 2018 and 2022.

Electronic structure of rhombus-shaped nanographenes: system size evolution from closed- to open-shell ground states.

We theoretically study and characterize a set of rhombus-shaped nanographenes of increasing size, or -rhombenes, where = 2-6, displaying zigzag edges leading to an enhancement of the (poly)radicaloid nature and the appearance of intrinsic magnetism as a function of . Due to that system-dependent radicaloid nature, we employ spin-flip methods able to capture the challenging physics of the problem, thus providing accurate energy differences between high- and low-spin solutions. The theoretical predictions agree with the experimentally available magnetic exchange coupling for the recently synthesized 5-rhombene, as well as with the size at which the transition from a closed-shell to an open-shell ground-state solution occurs.

Optimization of the molecular diagnosis of the acute hepatitis E virus infection.

To evaluate the diagnostic value of the combination of two broad-range PCR assays targeting two different and conserved regions of the viral genome for the diagnosis of acute Hepatitis E virus (HEV) infection. Patients with acute hepatitis were prospectively recruited. In all, HEV-IgM antibodies were tested together with evaluation of HEV viraemia by two PCR assays (ORF3 and ORF1).

Excitation energies of polycylic aromatic hydrocarbons by double-hybrid functionals: Assessing the PBE0-DH and PBE-QIDH models and their range-separated versions.

A family of non-empirical double-hybrid (DH) density functionals, such as Perdew-Burke-Ernzerhof (PBE)0-DH, PBE-QIDH, and their range-separated exchange (RSX) versions RSX-0DH and RSX-QIDH, all using Perdew-Burke-Ernzerhof(PBE) exchange and correlationfunctionals, is applied here to calculate the excitation energies for increasingly longer linear and cyclic acenes as part of their intense benchmarking for excited states of all types. The energies for the two lowest-lying singlet L and L states of linear oligoacenes as well as the triplet L and L states, are calculated and compared with experimental results. These functionals clearly outperform the results obtained from hybrid functionals and favorably compare with other double-hybrid expressions also tested here, such as B2-PLYP, B2GP-PLYP, ωB2-PLYP, and ωB2GP-PLYP.

Genotypic and Phenotypic Study of Antiviral Resistance Mutations in Refractory Cytomegalovirus Infection.

Background: This study describes the genotypic and phenotypic characterization of novel human cytomegalovirus (HCMV) genetic variants of a cohort of 94 clinically resistant HCMV patients.

Methods And Results: Antiviral-resistant mutations were detected in the UL97, UL54, and UL56 target genes of 25 of 94 (26.6%) patients.

Involvement of the PI3K/AKT Intracellular Signaling Pathway in the AntiCancer Activity of Hydroxytyrosol, a Polyphenol from , in Hematological Cells and Implication of HSP60 Levels in Its Anti-Inflammatory Activity.

Hydroxytyrosol (HT), the main representative of polyphenols of olive oil, has been described as one of the most powerful natural antioxidants, also showing anti-inflammatory, antimicrobial, cardioprotective and anticancer activity in different type of cancers, but has been little studied in hematological neoplasms. The objective of this work was to evaluate the anticancer potential of HT in acute human leukemia T cells (Jurkat and HL60) and the anti-inflammatory potential in murine macrophages (Raw264.7).

Tackling an accurate description of molecular reactivity with double-hybrid density functionals.

In this Communication, we assess a panel of 18 double-hybrid density functionals for the modeling of the thermochemical and kinetic properties of an extended dataset of 449 organic chemistry reactions belonging to the BH9 database. We show that most of DHs provide a statistically robust performance to model barrier height and reaction energies in reaching the "chemical accuracy." In particular, we show that nonempirical DHs, such as PBE0-DH and PBE-QIDH, or minimally parameterized alternatives, such as ωB2PLYP and B2K-PLYP, succeed to accurately model both properties in a balanced fashion.

Nutraceutical Role of Polyphenols and Triterpenes Present in the Extracts of Fruits and Leaves of as Antioxidants, Anti-Infectives and Anticancer Agents on Healthy Growth.

There is currently a worldwide consensus and recognition of the undoubted health benefits of the so-called Mediterranean diet, with its intake being associated with a lower risk of mortality. The most important characteristics of this type of diet are based on the consumption of significant amounts of fruit, vegetables, legumes, and nuts, which provide, in addition to some active ingredients, fiber and a proportion of vegetable protein, together with extra virgin olive oil (EVOO) as the main sources of vegetable fat. Fish and meat from poultry and other small farm animals are the main sources of protein.