Mechanistic insights into C(sp)-H activation in 1-Phenyl-4-vinyl-1H-1,2,3-triazole derivatives: a theoretical study with palladium acetate catalyst.

Context: The activation of C-H bonds is a fundamental process in synthetic organic chemistry, which enables their replacement by highly reactive functional groups. Coordination compounds serve as effective catalysts for this purpose, as they facilitate chemical transformations by interacting with C-H bonds. A comprehensive understanding of the mechanism of activation of this type of bond lays the foundation for the development of efficient protocols for cross-coupling reactions.

Density functional theory investigation of the contributions of π-π stacking and hydrogen bonding with water to the supramolecular aggregation interactions of model asphaltene heterocyclic compounds.

Context: A complex supramolecular process involving electrostatic and dispersion interactions and asphaltene aggregation is associated with detrimental petroleum deposition and scaling that pose challenges to petroleum recovery, transportation, and upgrading. The homodimers of seven heterocyclic model compounds, representative of moieties commonly found in asphaltene structures, were studied: pyridine, thiophene, furan, isoquinoline, pyrazine, thiazole, and 1,3-oxazole. The contributions of hydrogen bonding involving water bridges spanning between dimers and π-π stacking to the total interaction energy were calculated and analyzed.

Development of a dental digital data set for research in artificial intelligence: the importance of labeling performed by radiologists.

Objective: The aim of this study was to present the development of a database (dataset) of panoramic radiographs.

Study Design: Three radiologists labeled an image set consisting of 936 panoramic radiographs. Labeling includes tooth numbering (including teeth present and missing) and annotation of dental conditions (e.

Structural and thermodynamic insights into the coordination preference of norbornadiene with the initiator complex [RuCl(PPh)(piperidine)] in polymerization olefin metathesis.

The metathesis reaction has been an important tool in both organic and inorganic synthetic chemistry. More specifically in polymer chemistry, ring opening metathesis polymerization (ROMP), the formation of an active metal-carbene species (MCHR), has been widely used. The elucidation of the mechanism for ROMP opened the way for the development of well-defined catalysts, suited to local conditions.

Exploring borderline S1-S2 mechanisms: the role of explicit solvation protocols in the DFT investigation of isopropyl chloride.

Nucleophilic substitution at saturated carbon is a crucial class of organic reactions, playing a pivotal role in various chemical transformations that yield valuable compounds for society. Despite the well-established S1 and S2 mechanisms, secondary substrates, particularly in solvolysis reactions, often exhibit a borderline pathway. A molecular-level understanding of these processes is fundamental for developing more efficient chemical transformations.

Facial soft tissue changes and volumetric analysis of upper airways in patients undergoing surgically assisted rapid maxillary expansion using a transpalatal distractor.

Objective: To verify changes in facial soft tissue using the RadiANT-DICOM-viewer and Dolphin Imaging software, through linear measurements of tomographic points in a 3D reconstruction of the face and volumetric evaluation with three-dimensional measurements of the upper airways of patients with transverse maxillary discrepancy undergoing Surgically Assisted Rapid Maxillary Expansion (SARME).

Methods: Retrospective, transverse, and descriptive study, through the analysis of computed tomography scans of the face of patients with transverse maxillary discrepancy, treated from July 2019 to December 2022. The sample consisted of 15 patients of both sexes, aged 21-42 years old, who underwent surgically assisted rapid maxillary expansion using the transpalatal distractor.

Tensile and Tearing Properties of a Geocomposite Mechanically Damaged by Repeated Loading and Abrasion.

The behaviour of geosynthetics can be affected by many agents, both in the short and long term. Mechanical damage caused by repeated loading or abrasion are examples of agents that may induce undesirable changes in the properties of geosynthetics. The research conducted in this work complemented previous studies and consisted of submitting a geocomposite, isolated and successively, to two degradation tests: mechanical damage under repeated loading and abrasion.

A Case of Acute Eosinophilic Pneumonia Triggered by the SARS-CoV-2 Virus.

We report a case of acute eosinophilic pneumonia (AEP) triggered by the coronavirus disease 2019 (COVID-19) infection. A 60-year-old male with chronic sinusitis and tobacco use presented to the emergency department (ED) with an acute onset of dyspnea, non-productive cough, and fever. A diagnosis of moderate SARS-CoV-2 infection with bacterial superinfection was made.

Analysis of Plantar Tactile Sensitivity in Older Women after Conventional Proprioceptive Training and Exergame.

Objective: To evaluate and compare the effects of conventional proprioceptive training and games with motion monitoring on plantar tactile sensitivity in older women.

Methods: A randomized controlled clinical trial, with 50 older women randomized into three groups: conventional proprioception (n = 17), games with motion monitoring (n = 16), and the control (n = 17). They underwent 24 intervention sessions, three times a week, for eight weeks.

Factors associated with frailty syndrome in older adults with three- and four-criteria clustering.

This study aimed to identify the main clusters of diagnostic criteria pertaining to frailty syndrome as well as the factors associated with the occurrence of frailty without diagnostic criteria clusters and with clusters of three and four criteria. This is a cross-sectional study, carried out with 216 older adults. In order to determine the dependent variable, a combination of the following criteria for frailty syndrome diagnostic criteria was used: unintentional weight loss, exhaustion, muscle weakness, a low level of physical activity, and a slow gait speed.

Weathering of a Nonwoven Polypropylene Geotextile: Field vs. Laboratory Exposure.

Like other plastic materials, geosynthetics can undergo changes in their properties due to weathering. These changes must be known and, if necessary, duly accounted for in the design phase. This work evaluates the resistance of a nonwoven polypropylene geotextile to weathering, both in the field (under natural degradation conditions) and in the laboratory (under accelerated degradation conditions).

[Maximum expiratory pressure is a good predictor of the incidence of the frailty syndrome in elderly men].

This article aims to investigate the association between maximal inspiratory pressure (MIP) and maximal expiratory pressure (MEP) with the incidence of frailty syndrome (FS), in addition to testing the predictive ability of MIP and MEP to discriminate FS in elderly adults, according to sex. It is a longitudinal study with a five-year follow-up period (2014-2019), carried out with 104 elderly adults registered in the Family Health Strategy of a municipality in Bahia. The incidence of frailty syndrome was diagnosed according to criteria proposed by Fried et al.

Managing White Mold on Common Bean with Type III Growth Habit by Integrating Partial Resistance, Plant Density, and Fungicide.

The combination of plant density, fungicide, and levels of genotype resistance to white mold (WM) has not been studied for its effect on performance of common bean with type III growth habit under WM pressure. We established four sprinkler-irrigated trials in the fall to winter season in Brazil, combining density (8, 14, 20, or 26 plants/m), genotype (susceptible or partially resistant to WM), and fungicide to manage WM (two fluazinam applications or without fluazinam) at 0.5 m row spacing in fields infested with sclerotia.

Are maximum respiratory pressures predictors of sarcopenia in the elderly?

Objective: To compare maximum respiratory pressures and spirometric parameters among elderly individuals classified as having no sarcopenia, probable sarcopenia, and confirmed sarcopenia, and to test the ability of these variables to discriminate sarcopenia in a community-dwelling elderly population.

Methods: This was a cross-sectional study involving 221 elderly (≥ 60 years of age) individuals of both sexes. Sarcopenia was diagnosed in accordance with the new consensus of the European Working Group on Sarcopenia in Older People.

2,5-Diketopiperazines via Intramolecular -Alkylation of Ugi Adducts: A Contribution to the Synthesis, Density Functional Theory Study, X-ray Characterization, and Potential Herbicide Application.

To investigate the herbicidal potential of 2,5-diketopiperazines (2,5-DKPs), we applied a known protocol to produce a series of 2,5-DKPs through intramolecular -alkylation of Ugi adducts. However, the method was not successful for the cyclization of adducts presenting aromatic rings with some substituents at the ortho position. Results from DFT calculations showed that the presence of voluminous groups at the ortho position of a benzene ring results in destabilization of the transition structure.

Revisiting the structure of Heliannuol L: A computational approach.

Recently, structural elucidation of natural products has undergone a revolution. The combined use of different modern spectroscopic methods has allowed obtaining a complete structural assignment of natural products using small amounts of sample. However, despite the extraordinary ongoing advances in spectroscopy, the mischaracterization of natural products has been and remains a recurrent problem, especially when the substance presents several stereogenic centers.

Synthetic enamine naphthoquinone derived from lawsone as cytotoxic agents assessed by in vitro and in silico evaluations.

We synthesized ten enamine naphthoquinones with yields ranging from 43 to 76%. These compounds were screened for their in vitro antiproliferative activities by MTT assay against four types of human cancer cell lines: HCT116, PC3, HL60 and SNB19. The naphthoquinones bearing the picolylamine (7) and quinoline (12) moieties were the most actives (IC < 24 μM for all the cell lines), which were comparable or better to the values obtained for the control drugs.

Bioactivity and molecular properties of Phenoxyacetic Acids Derived from Eugenol and Guaiacol compared to the herbicide 2,4-D.

Herbicides are agrochemicals applied in the control of weeds. With the frequent and repetitive use of these substances, serious problems have been reported. Compounds of natural origin and their derivatives are attractive options to obtain new compounds with herbicidal properties.

Influence of Mechanical Damage under Repeated Loading on the Resistance of Geogrids against Abrasion.

Geogrids are building materials widely used for soil reinforcement that can be affected by the action of many degradation agents throughout their service life. The potential negative effect of the degradation agents should be properly estimated and accounted for during the design phase. The main aim of this work was to study the influence of mechanical damage under repeated loading on the resistance of geogrids against abrasion.

Adaptability and stability analyses of plants using random regression models.

The evaluation of cultivars using multi-environment trials (MET) is an important step in plant breeding programs. One of the objectives of these evaluations is to understand the genotype by environment interaction (GEI). A method of determining the effect of GEI on the performance of cultivars is based on studies of adaptability and stability.

Parasitological association between human leishmaniosis mucosa and paracoccidioidomycosis. Case report.

Introduction: Leishmaniasis Mucosa (LM) is a tropical disease that affects the upper respiratory tract and/or oral mucosa. Its etiological agent is Leishmania spp. Paracoccidioidomycosis disease caused by the fungus Paracoccidioides brazilienses.

Correction to: Use of a NAT-based assay to improve the surveillance system and prevent transfusion-transmitted malaria in blood banks.

An amendment to this paper has been published and can be accessed via the original article.