Prediction of the Binding to the Nuclear Factor NF-Kappa-B by Constituents from L. Essential Oil.

L. is a plant with various claims of ethnobotanical use, primarily for inflammatory diseases. Chemical studies have already isolated different types of terpenes from the species, and studies have established its pharmacological potential.

Endocrine and Transcriptome Changes Associated with Testicular Growth and Differentiation in Atlantic Salmon ( L.).

Sexual maturation of Atlantic salmon males is marked by dramatic endocrine changes and rapid growth of the testes, resulting in an increase in the gonad somatic index (GSI). We examined the association of gonadal growth with serum sex steroids, as well as pituitary and testicular gene expression levels, which were assessed with a DNA oligonucleotide microarray. The testes transcriptome was stable in males with a GSI < 0.

Effects of prolonged application of peracetic acid-based disinfectant on recirculating aquaculture systems stocked with Atlantic salmon parr.

The use of recirculating aquaculture systems (RAS) for Atlantic salmon (Salmo salar) production has become increasingly common. RAS water disinfection plays a crucial role on its biosecurity. Peracetic acid (PAA) is a promising disinfectant due to its powerful oxidative properties, broad antimicrobial spectrum, and rapid degradation into no harmful compounds.

Understanding microbiome dynamics and functional responses during acidogenic fermentation of sucrose and sugarcane vinasse through metatranscriptomic analysis.

Improving anaerobic digestion of sugarcane vinasse - a high-strength wastewater from ethanol distillation - is a subject of great interest, in view of the reduction of the pollutants and recovery of methane and valuable metabolites as byproducts. Through metatranscriptomic analysis, this study evaluated the active microbiome and metabolic pathways in a continuous acidogenic reactor: Stage 1S (control): 100% sucrose-based substrate (SBS); Stage 2SV (acclimation): 50% SBS and 50% vinasse; Stage 3V: 100% vinasse. Metatranscriptome obtained from each Stage was subjected to taxonomic and functional annotations.

High-accuracy DMBE potential energy surface for CNO(A''4) and the rate coefficients for the C + NO reaction in the A'2, A''2, and A''4 states.

An accurate potential energy surface (PES) for the lowest lying A''4 state of the CNO system is presented based on explicitly correlated multi-reference configuration interaction calculations with quadruple zeta basis set (MRCI-F12/cc-pVQZ-F12). The ab initio energies are fitted using the double many-body expansion method, thus incorporating long-range energy terms that can accurately describe the electrostatic and dispersion interactions with physically motivated decaying functions. Together with the previously fitted lowest A'2 and A''2 states using the same theoretical framework, this constitutes a new set of PESs that are suitable to predict rate coefficients for all atom-diatom reactions of the CNO system.

CD73-generated extracellular adenosine promotes resolution of neutrophil-mediated tissue injury and restrains metaplasia in pancreatitis.

Pancreatitis is currently the leading cause of gastrointestinal hospitalizations in the US. This condition occurs in response to abdominal injury, gallstones, chronic alcohol consumption or, less frequently, the cause remains idiopathic. CD73 is a cell surface ecto-5'-nucleotidase that generates extracellular adenosine, which can contribute to resolution of inflammation by binding adenosine receptors on infiltrating immune cells.

Quantification of SARS-CoV-2 in wastewater samples from hospitals treating COVID-19 patients during the first wave of the pandemic in Brazil.

The COVID-19 pandemic has caused a global health crisis, and wastewater-based epidemiology (WBE) has emerged as an important tool to assist public health decision-making. Recent studies have shown that the SARS-CoV-2 RNA concentration in wastewater samples is a reliable indicator of the severity of the pandemic for large populations. However, few studies have established a strong correlation between the number of infected people and the viral concentration in wastewater due to variations in viral shedding over time, viral decay, infiltration, and inflow.

Relationship between different sources of non-protein nitrogen and supplementation times on performance and metabolism of grazing Nellore cattle during the dry season.

Two experiments were conducted to evaluate the effect of supplementation with two sources of non-protein nitrogen at different feeding times on the performance, ingestive behavior, and rumen metabolism of growing Nellore bulls during the dry season. Exp. 1: One hundred and twenty Nellore bulls, weighing 206 ± 39 kg of initial body weight (BW) and 12 months of age, were divided into 20 paddocks, and they were used in randomized block design in a 2 × 2 factorial arrangement to evaluate performance and ingestive behavior.

Radiofrequency Ablation Remodels the Tumor Microenvironment and Promotes Neutrophil-Mediated Abscopal Immunomodulation in Pancreatic Cancer.

Pancreatic ductal adenocarcinoma (PDAC) presents a 5-year overall survival rate of 11%, despite efforts to improve clinical outcomes in the past two decades. Therapeutic resistance is a hallmark of this disease, due to its dense and suppressive tumor microenvironment (TME). Endoscopic ultrasound-guided radiofrequency ablation (EUS-RFA) is a promising local ablative and potential immunomodulatory therapy for PDAC.

Molecular docking of DS-3032B, a mouse double minute 2 enzyme antagonist with potential for oncology treatment development.

Background: It is known that p53 suppression is an important marker of poor prognosis of cancers, especially in solid tumors of the breast, lung, stomach, and esophagus; liposarcomas, glioblastomas, and leukemias. Because p53 has mouse double minute 2 (MDM2) as its primary negative regulator, this molecular docking study seeks to answer the following hypotheses: Is the interaction between DS-3032B and MDM2 stable enough for this drug to be considered as a promising neoplastic inhibitor?

Aim: To analyze, , the chemical bonds between the antagonist DS-3032B and its binding site in MDM2

Methods: For molecular docking simulations, the file containing structures of MDM2 (receptor) and the drug DS-3032B (ligand) were selected. The three-dimensional structure of MDM2 was obtained from Protein Data Bank, and the one for DS-3032B was obtained from PubChem database.

Mode of Application of Peracetic Acid-Based Disinfectants has a Minimal Influence on the Antioxidant Defences and Mucosal Structures of Atlantic Salmon () Parr.

Peracetic acid (PAA) is an oxidative disinfectant with a broad spectrum of antimicrobial activity and low environmental impact. In this study, we investigated the physiological impacts of PAA application in Atlantic salmon () parr reared in freshwater recirculating aquaculture systems over a 4-week period. PAA at a target concentration of 1 mg/L was administered either in pulse (every 3 days) or continuous.

Quasiclassical Trajectory Study of the Si + SH Reaction on an Accurate Double Many-Body Expansion Potential Energy Surface.

An accurate potential energy surface (PES) for the HSiS system based on MRCI+ calculations extrapolated to the complete basis set limit is presented. Modeled with the double many-body expansion (DMBE) method, the PES provides an accurate description of the long-range interactions, including electrostatic and dispersion terms decaying as , , , , that are predicted from dipole moments, quadrupole moments, and dipolar polarizabilities, which are also calculated at the MRCI+ level. The novel PES is then used in quasiclassical trajectory calculations to predict the rate coefficients of the Si + SH → SiS + H reaction, which has been shown to be a major source of the SiS in certain regions of the interstellar medium.

Long-term monitoring of SARS-CoV-2 RNA in sewage samples from specific public places and STPs to track COVID-19 spread and identify potential hotspots.

Coronavirus pandemic started in March 2020 and since then has caused millions of deaths worldwide. Wastewater-based epidemiology (WBE) can be used as an epidemiological surveillance tool to track SARS-CoV-2 dissemination and provide warning of COVID-19 outbreaks. Considering that there are public places that could be potential hotspots of infected people that may reflect the local epidemiological situation, the presence of SARS-CoV-2 RNA was analyzed by RT-qPCR for approximately 16 months in sewage samples from five public places located in the metropolitan area of Belo Horizonte, MG, Brazil: the sewage treatment plant of Confins International Airport (AIR), the main interstate bus terminal (BUS), an upscale shopping centre (SHC1), a popular shopping centre (SHC2) and a university institute (UNI).

Hydrogen and organic acid production from dark fermentation of cheese whey without buffers under mesophilic condition.

BioH production from cheese whey (CW) was evaluated in two acidogenic reactors, UASB and structured fixed-bed (FB), without pH adjustment, under mesophilic conditions, and OLR of 25-90 g COD/L.d. Stage 1 was conducted as a control experiment using sucrose.

Optimized Structural Data at the Complete Basis Set Limit via Successive Quadratic Minimizations.

Two variants of a successive quadratic minimization method (SQM and c-SQM) are suggested to calculate the structural properties of molecular systems at the complete basis set (CBS) limit. When applied to H, HO, CHO, SH, and SO, they revealed CBS/(, ) structural parameters that significantly surpass the raw ones calculated at the basis set level. Such a performance has also been verified for the intricate case of the water dimer.

Summer Is Coming! Tackling Ocean Warming in Atlantic Salmon Cage Farming.

Atlantic salmon () cage farming has traditionally been located at higher latitudes where cold seawater temperatures favor this practice. However, these regions can be impacted by ocean warming and heat waves that push seawater temperature beyond the thermo-tolerance limits of this species. As more mass mortality events are reported every year due to abnormal sea temperatures, the Atlantic salmon cage aquaculture industry acknowledges the need to adapt to a changing ocean.

Accurate DMBE potential-energy surface for CNO(A″) and rate coefficients in C(P)+NO collisions.

A realistic double many-body expansion potential energy surface (PES) is developed for the A″ state of the carbon-nitrogen-oxygen (CNO) system based on MRCI-F12/cc-pVQZ-F12 ab initio energies. The new PES reproduces the fitted points with chemical accuracy (root mean square deviation up to 0.043 eV) and explicitly incorporates long range energy terms that can accurately describe the electrostatic and dispersion interactions.

The Effects of Ozone on Atlantic Salmon Post-Smolt in Brackish Water-Establishing Welfare Indicators and Thresholds.

Ozone is a strong oxidant, and its use in aquaculture has been shown to improve water quality and fish health. At present, it is predominantly used in freshwater systems due to the high risk of toxic residual oxidant exposure in brackish water and seawater. Here, we report the effects of ozone on Atlantic salmon () post-smolts (~100 g), in a brackish water (12 ppt) flow-through system.

Clearance and persistence of SARS-CoV-2 RNA in patients with COVID-19.

Patients with coronavirus disease-2019 may be discharged based on clinical resolution of symptoms, and evidence for viral RNA clearance from the upper respiratory tract. Understanding the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) viral clearance profile is crucial to establish a re-testing plan on discharge and ending isolation of patients. We aimed to evaluate the number of days that a patient needed to achieve undetectable levels of SARS-CoV-2 in upper respiratory tract specimens (nasopharyngeal swab and/or an oropharyngeal swab).

Relationship between gain rate during the growing phase and forage allowance in the finishing phase in Nellore cattle.

The study evaluated the effect of gain rates during the growing phase and the possible interaction with finishing phase forage allowance in beef cattle. In Exp. 1, eighty Nellore cattle (386 ± 7.

Accurate Potential Energy Surface for Quartet State HN and Interplay of N() + NH(Σ) versus H + N(Σ) Reactions.

A global potential energy surface for the lowest quartet state of HN is reported for the first time from accurate multireference ab initio calculations extrapolated to the complete basis set limit using the double many-body expansion method. All its stationary points are characterized, with the lowest quartet of HN predicted to have a bent global minimum 36 kcal mol below the N() + NH(Σ) asymptote, from which it is barrierlessly achievable. The entire set of calculated ab initio points has been fitted for energies up to 1000 kcal mol above the global minimum with an RMSD of 0.

Quasiclassical Study of the C(P) + NO(XΠ) and O(P) + CN(XΣ) Collisional Processes on an Accurate DMBE Potential Energy Surface.

The predicted rate constants for C + NO and O + CN collisions in three potential energy surfaces (PESs) for the A' state of the CNO molecule are compared using quasiclassical trajectories. Different temperature dependencies are obtained for the C + NO reaction, which are explained in terms of the long-range properties of the PESs. Recommended values and mechanistic details are also reported.

Two- vs. single-stage anaerobic reactors: evaluation of effluent quality and energy production potential using sucrose-based wastewater.

Two- and single-stage anaerobic treatment systems were assessed for treatment performance and for bioenergy production from sucrose-based wastewater. In the two-stage system, a hydrogen-producing upflow anaerobic sludge blanket reactor (HU reactor) was used in the acidogenic phase. The methanogenic reactor of the two-stage system (MF reactor) and the single-stage reactor (SSF reactor) were structured fixed-bed reactors.