Protein allosteric site identification using machine learning and per amino acid residue reported internal protein nanoenvironment descriptors.

Allosteric regulation plays a crucial role in modulating protein functions and represents a promising strategy in drug development, offering enhanced specificity and reduced toxicity compared to traditional active site inhibition. Existing computational methods for predicting allosteric sites on proteins often rely on static protein surface pocket features, normal mode analysis or extensive molecular dynamics simulations encompassing both the protein function modulator and the protein itself. In this study, we introduce an innovative methodology that employs a per amino acid residue classifier to distinguish allosteric site-forming residues (AFRs) from non-allosteric, or free residues (FRs).

Primaquine Analysis in Pharmaceutical Formulation Using Multiple and Short-End Injections by Capillary Zone Electrophoresis-Ultraviolet Detection.

Novel methods were proposed for determining primaquine (PQN) in tablets by multiple-injection capillary zone electrophoresis (MI-CZE) and by short-end injection CZE (SEI-CZE), both with ultraviolet detection. The background electrolyte (BGE), consisting of 20 mmol/L of tris (hydroxymethyl) aminomethane and 30 mmol/L of hydrochloric acid at pH 2.0, was selected considering a comprehensive study involving the effective mobility versus pH curves of the analytes and BGE components.

A worldwide study of subcortical shape as a marker for clinical staging in Parkinson's disease.

Alterations in subcortical brain regions are linked to motor and non-motor symptoms in Parkinson's disease (PD). However, associations between clinical expression and regional morphological abnormalities of the basal ganglia, thalamus, amygdala and hippocampus are not well established. We analyzed 3D T1-weighted brain MRI and clinical data from 2525 individuals with PD and 1326 controls from 22 global sources in the ENIGMA-PD consortium.

Disentangling the microbial genomic traits associated with aromatic hydrocarbon degradation in a jet fuel-contaminated aquifer.

Spills of petroleum or its derivatives in the environment lead to an enrichment of microorganisms able to degrade such compounds. The interactions taking place in such microbial communities are complex and poorly understood, since they depend on multiple factors, including diversity and metabolic potential of the microorganisms and a broad range of fluctuating environmental conditions. In our previous study, a complete characterization, based on high-throughput sequencing, was performed in a jet-fuel plume using soil samples and in in-situ microcosms amended with hydrocarbons and exposed for 120 days.

Pre- and Post-Rehabilitation Tomographic Superimposition of Full Arch Cases, Obtaining the Drop Values and How to Get Around Inaccuracies.

Rehabilitating severely atrophic maxillae, particularly when bone loss and sinus pathologies preclude conventional dental implants, is a complex challenge. Techniques such as all-on-four offer solutions for some patients, but severe resorption may necessitate zygomatic implants. Guided surgery, aided by digital tools, improves implant accuracy and reduces complications.

Evidence linking gut-brain axis and Crohn's disease, focusing on neurotrophic dysfunctions and radiological imaging analysis - a systematic review.

Objective: To conduct a systematic review (SR) to find evidence for a connection between Crohn's disease (CD) and the gut-brain axis (GBA).

Methods: This study conducted a systematic review (SR) employing a search strategy and strict inclusion criteria. It was conducted by searching for studies published between 2017 and 2024 in the following databases: PUBMED, PUBMED PMC, BVS-BIREME, SCOPUS, WEB OF SCIENCE, EMBASE, and COCHRANE.

Cystic Lesions and Odontogenic Tumors in Older People: A Brazilian Multicenter Study.

Background: Some odontogenic cysts (OCs) and odontogenic tumors (OTs) are infiltrative and often recur, causing bone destruction and tooth loss. In the elderly, in particular, these injuries cause significant morbidity, making rehabilitation difficult and compromising the quality of life of these individuals. Objective: To determine the prevalence and demographic characteristics of OCs, non-odontogenic cysts (NOCs), and OTs diagnosed in an elderly Brazilian population (≥60 years).

On the Non-Catalytic Role of Lytic Polysaccharide Monooxygenases in Boosting the Action of PETases on PET Polymers.

Synthetic polymers are resistant to biological attack, resulting in their long-term accumulation in landfills and in natural aquatic and terrestrial habitats. Lytic polysaccharide monooxygenases (LPMOs) are enzymes which oxidatively cleave the polysaccharide chains in recalcitrant polysaccharides such as cellulose. It has been widely hypothesised that LPMOs could be used to aid in the enzymatic breakdown of synthetic polymers.

Petrographic and Petrophysical Characterization of Sandstones from Rio Bonito Formation, Paraná Basin (Southern Brazil).

This study focuses on the laboratory-scale petrophysical characterization of sandstones from the Rio Bonito Formation (Lower Permian), Paraná Basin, carried out from drill core samples from well PN-14-SC.02 obtained by CPRM-Brazilian Geological Service in the 1980s on the eastern edge of the Basin. This study includes integrating experimental data from routine petrophysics, sedimentary petrography, and nuclear magnetic resonance (NMR) obtained from 6 samples arranged in the normal direction of the stratification, present between 40 and 200 m deep.

Multimodal chemical speciation techniques based on simultaneous high resolution molecular/atomic mass spectrometry applied to online target/non-target analysis: A tutorial review.

Background: If identifying target species is challenging regarding chemical speciation, non-target species present even more significant difficulties. Thus, to improve the performance of the methods, multimodal online coupling involving atomic and molecular mass spectrometry (LC-ICP-MS-ESI-HRMS) is an advance in this direction. Then, this kind of coupling is highlighted in this Tutorial Review, as well as some references emphasizing its potentialities and possible limitations.

Stable Isotopes Analysis of Black Lion Tamarins Reveals Increasing Arthropod Consumption When Fruit Productivity Decreases in Forest Fragments.

Given the cryptic and elusive nature of prey consumption, quantifying its contribution to the diet of free-ranging primates using behavioral methods is challenging. In this context, the use of carbon and nitrogen-stable isotopes represents a promising alternative approach. Here, we used stable isotope analysis to estimate the proportion of arthropods and fruits in the diet of black lion tamarins (Leontopithecus chrysopygus), an endangered primate endemic to the Brazilian Atlantic Forest.

Concentration and Stability of Fluoride Chemically Available in Charcoal-Containing Toothpastes.

Introduction: Among the wide variety of commercially oral hygiene products, activated charcoal-based toothpastes have irrupted the market, claiming multiple benefits. Although most are fluoride free, others incorporate fluoride into their formulations, yet the chemical availability and stability of fluoride in these products remain unclear. Our study aimed to assess the chemical availability and stability of fluoride in commercially fluoridated toothpastes formulated with activated charcoal.

Food Consumption According to the NOVA Food Classification and Its Relationship with Symptoms of Depression, Anxiety, and Stress in Women.

Background/objectives: Depression, anxiety, and stress are highly prevalent mental disorders worldwide, and food consumption can change in individuals with these conditions. We aimed to assess the food consumption of women with depressive symptoms and compare it to a control without symptoms.

Methods: A cross-sectional study was conducted with 96 women, aged 18-59, allocated into two groups: control = 62) or depressive symptoms ( = 34).

β-Tricalcium phosphate incorporated natural rubber latex membranes for calvarial bone defects: Physicochemical, in vitro and in vivo assessment.

Natural rubber latex membrane (NRL) is a biocompatible macromolecule that stimulates angiogenesis and promotes bone repair. Similarly, β-tricalcium phosphate (β-TCP) is an osteoconductive and osteoinductive bioceramic widely used as a bone substitute. Here, we investigated the combined use of these biomaterials in the guided bone regeneration process for calvarial defects in rats.

Spray paint-derived microplastics and incorporated substances as ecotoxicological contaminants in the neotropical bumblebee Bombus atratus.

While bumblebees may be exposed to microplastics (MPs), the effects on them are not well studied. Therefore, in this research, we assessed the cytotoxicity of pristine and photodegraded spray paint-derived MPs on the midgut, Malpighian tubules, and hepato-nephrocitic system cells of Bombus atratus workers exposed to 50 mg.L MPs for 96 hours.

Investigating the impact of ITO substrates on the optical and electronic properties of WSemonolayers.

Two-dimensional (2D) materials, particularly transition metal dichalcogenides (TMDs), have gathered significant attention due to their interesting electrical and optical properties. Among TMDs, monolayers of WSeexhibit a direct band gap and high exciton binding energy, which enhances photon emission and absorption even at room temperature. This study investigates the electronic and optical properties of WSemonolayers when they are mechanically transferred to indium tin oxide (ITO) substrates.

QCD challenges from pp to AA collisions: 4th edition.

This paper is a write-up of the ideas that were presented, developed and discussed at the fourth International Workshop on QCD Challenges from pp to AA, which took place in February 2023 in Padua, Italy. The goal of the workshop was to focus on some of the open questions in the field of high-energy heavy-ion physics and to stimulate the formulation of concrete suggestions for making progresses on both the experimental and theoretical sides. The paper gives a brief introduction to each topic and then summarizes the primary results.

Four putative pathogenic ARHGAP29 variants in patients with non-syndromic orofacial clefts (NsOFC).

The pathophysiological basis of non-syndromic orofacial cleft (NsOFC) is still largely unclear. However, exome sequencing (ES) has led to identify several causative genes, often with reduced penetrance. Among these, the Rho GTPase activating protein 29 (ARHGAP29) has been previously implicated in 7 families with NsOFC.

Metallomic analysis of urine from individuals with and without Covid-19 infection reveals extensive alterations in metal homeostasis.

Background: Metal ions perform important functions in the body and their concentrations in cells and tissues are tightly controlled. Alterations in metal homeostasis can occur in certain disease states including infection. In this study urinary excretion of several metals including calcium, cadmium, cobalt, copper, iron, magnesium, nickel, selenium, and zinc in Covid-19 patients (n=35) and control (n=60) individuals, spanning ages and sexes.

Exploring cognitive functions and brain structure in Hereditary Transthyretin amyloidosis using brain MRI and neuropsychological assessment.

Background: Central nervous system symptoms, such as cognitive dysfunction, have been reported in Hereditary Transthyretin Amyloidosis (ATTRv). However, there is a lack of neuroimaging studies investigating structural alterations in the brain related to cognition in ATTRv amyloidosis. This study aimed to investigate cognition and cortical morphology in a cohort of ATTRv patients.