Silica-exposed patients with silicosis show shorter telomeres than do unexposed individuals: a pilot study in a population in southeastern Brazil.

Objective: Silicosis is a pneumoconiosis characterized by fibrosis of the lung parenchyma caused by the inhalation of silica particles. Silica dust inhalation is associated with inflammation and induction of oxidative stress in the lungs. This oxidative stress affects telomeres, which are short tandem DNA repeats that cap the end of linear chromosomes.

Calculation of the geometry, absorption spectrum, and first hyperpolarizability of 4,5-dicyanoimidazole derivatives in solution. A multiscale ASEC-FEG study.

We investigate the effects of solvents on the geometry, absorption spectrum, and first hyperpolarizability of six push-pull molecules, each containing a 4,5-dicyanoimidazole group as an electron acceptor and a N,N-dimethylamino group as an electron donor, with systematically extended π-conjugated systems. Geometry optimizations in dichloromethane, methanol, water, and formamide under normal thermodynamic conditions were performed using the average solvent electrostatic configuration-free energy gradient method, which employs a discrete solvent model. The conformational structure of molecules is moderately affected by the environment, with the π-conjugated system becoming more planar in protic solvents.

Content and tissue expression of Collagen I, Collagen IV, and Laminin in the Extracellular Matrix in Prostate Adenocarcinoma.

Prostate cancer is one of the most common neoplasm in the male population. It is not known why some tumors become more aggressive than others. Although most studies show changes in the expression of cell adhesion molecules and the extracellular matrix correlated with the Gleason score, no study has objectively measured the tissue content of these molecules.

Theoretical investigation on the linear and nonlinear optical properties of DAPSH crystal.

The linear polarizability, first and second hyperpolarizabilities of the asymmetric unit of DAPSH crystal are studied and compared with available experimental results. The polarization effects are included using an iterative polarization procedure, which ensures the convergence of the dipole moment of DAPSH embedded within a polarization field generated by the surrounding asymmetric units whose atomic sites are considered as point charges. We estimate macroscopic susceptibilities from the results of the polarized asymmetric units in the unit cell, considering the significant contribution of the electrostatic interactions in crystal packing.

Molecular Hybridization Strategy on the Design, Synthesis, and Structural Characterization of Ferrocene--acyl Hydrazones as Immunomodulatory Agents.

Immunomodulatory agents are widely used for the treatment of immune-mediated diseases, but the range of side effects of the available drugs makes necessary the search for new immunomodulatory drugs. Here, we investigated the immunomodulatory activity of new ferrocenyl-N-acyl hydrazones derivatives (SintMed(141−156). The evaluated N-acyl hydrazones did not show cytotoxicity at the tested concentrations, presenting CC50 values greater than 50 µM.

Genetic polymorphisms and their effects on the severity of silicosis in workers exposed to silica in Brazil.

Objective: Silicosis is a pneumoconiosis characterized by fibrosis of the lung parenchyma caused by inhalation of silica particles. Genetic factors might play a role in the severity silicosis. We sought to evaluate the influence of polymorphisms in the ACE, FAS, FASLG, NOS2, IL1RN, FAM13A, TGFB1, and TNF genes on the severity of silicosis.

The impact of healthcare-associated infections on COVID-19 mortality: a cohort study from a Brazilian public hospital.

Objective: This study aims to analyze the risk factors for in-hospital mortality in a cohort of patients admitted to a newly adapted intensive care unit in a public hospital in Rio de Janeiro.

Methods: This was an observational, retrospective, and descriptive study. Data were obtained from electronic medical records.

Is individual genetic susceptibility a link between silica exposure and development or severity of silicosis? A systematic review.

Background: Silicosis is a lung disease of fibrotic nature resulting from the inhalation and deposition of dust containing crystalline silica. Subjects exposed to the same environmental factors may show distinct radiological manifestations, and since silicosis is known as a multifactorial disease, it is plausible that individual genetic susceptibility may play a role in the pathology. This review of the literature aims to provide an assessment of the present data on the genetic association studies in silicosis and describe the genes that potentially might influence silicosis susceptibility in silica-exposed individuals.

Changes in lung ultrasound of symptomatic healthcare professionals with COVID-19 pneumonia and their association with clinical findings.

Purpose: To evaluate ultrasound signs of coronavirus disease-19 (COVID-19) pneumonia in symptomatic healthcare professionals and to correlate those changes with clinical findings.

Methods: All patients underwent real-time polymerase chain reaction (RT-PCR), lung ultrasound (LUS) and clinical evaluation on the same day. In each of the 12 areas evaluated in the LUS, the LUS signs were scored to generate the aeration score.

Assessing the structure and first hyperpolarizability of Li@BH in solution: a sequential QM/MM study using the ASEC-FEG method.

The structure and electronic properties of the lithium decahydroborate (Li@BH) complex in chloroform and water in normal thermodynamic conditions have been investigated using sequential QM/MM calculations by means of the average solvent electrostatic configuration (ASEC) and the Free Energy Gradient (FEG) methods. To obtain the structure of the Li@BH complex in each of the solvents considered, we have performed geometry optimizations in solution using the ASEC-FEG method. The results show, for the first time with a realistic model of the molecular environment, that this alkali-metal-borane cluster is stable in chloroform but unstable in water.

Soft Sensors in the Primary Aluminum Production Process Based on Neural Networks Using Clustering Methods.

Primary aluminum production is an uninterrupted and complex process that must operate in a closed loop, hindering possibilities for experiments to improve production. In this sense, it is important to have ways to simulate this process computationally without acting directly on the plant, since such direct intervention could be dangerous, expensive, and time-consuming. This problem is addressed in this paper by combining real data, the artificial neural network technique, and clustering methods to create soft sensors to estimate the temperature, the aluminum fluoride percentage in the electrolytic bath, and the level of metal of aluminum reduction cells (pots).

Interleukin 1α and 1β gene variations are associated with tuberculosis in silica exposed subjects.

Introduction: Silicosis is a fibrotic lung disease resulting from the inhalation of crystalline silica and can be classified as simple or complicated according to the International Labour Organization criteria. Furthermore, individuals exposed to crystalline silica also have a higher risk for the development of tuberculosis (Tb). The contribution of inflammatory cytokines to the risk of silicosis and Tb in different populations has previously been reported.

Electronic and Vibrational Hyperpolarizabilities of Lithium Substituted (Aza)benzenes and (Aza)naphthalenes.

In this article we report results for the electronic and vibrational hyperpolarizabilities of ten molecules: Li@benzene, Li@pyridine, Li@pyrimidine, and Li@pyrazine; Li@naphthalene, Li@quinoline, Li@isoquinoline, Li@cinnolin, Li@quinazoline, and Li@quinoxaline. An electron correlation study shows that second-order many-body perturbation theory and density functional theory with CAM-B3LYP and M05-2X functionals give results for the electronic hyperpolarizabilities in good agreement with coupled cluster with single and doubles reference values. Static and dynamic vibrational corrections were computed through the perturbation theoretical method of Bishop and Kirtman and using a variational approach.

Comparison of two smoking cessation interventions for inpatients.

Objective: This study aimed to compare the effectiveness of two cognitive behavioral therapy-based smoking cessation interventions initiated during hospitalization and to evaluate the factors related to relapse after discharge.

Methods: This was a prospective randomized study involving 90 smokers hospitalized in a university hospital. We collected data related to sociodemographic characteristics, reasons for admission, smoking-related diseases, smoking history, the degree of nicotine dependence (ND), and the level of craving.

The Role of Multidetector Computed Tomography and the Forced Oscillation Technique in Assessing Lung Damage in Adults With Cystic Fibrosis.

Background: With increased survival rates and the consequent emergence of an adult population with cystic fibrosis (CF), developing novel tools for periodic evaluations of these patients has become a new challenge. Thus, we sought to determine the contribution of lung-volume quantification using multidetector computed tomography (CT) in adults with CF and to investigate the association between structural changes and functional abnormalities.

Methods: This was a cross-sectional study in which 21 adults with CF and 22 control subjects underwent lung-volume quantification using multidetector CT.

Electronic and vibrational second hyperpolarizabilities of (MgO) clusters.

In this work, we report results for the static second hyperpolarizability of magnesium oxide clusters including electronic and vibrational contributions. The comparison between second-order Møller-Plesset (MP2) perturbation theory and coupled cluster results to the electronic contribution points out that MP2 is a suitable method to compute this property. When computed at the MP2 level, the electronic contribution per atom converges to approximately 5000 a.

Condensation of Macrocyclic Polyketides Produced by Penicillium sp. DRF2 with Mercaptopyruvate Represents a New Fungal Detoxification Pathway.

Application of a refined procedure of experimental design and chemometric analysis to improve the production of curvularin-related polyketides by a marine-derived Penicillium sp. DRF2 resulted in the isolation and identification of cyclothiocurvularins 6-8 and cyclosulfoxicurvularins 10 and 11, novel curvularins condensed with a mercaptolactate residue. Two additional new curvularins, 3 and 4, are also reported.

Vibrational corrections to the second hyperpolarizabilities of Al(n)P(n) clusters.

In this work, we report results of vibrational corrections to the second hyperpolarizabilities of Al2P2, Al3P3, Al4P4, Al6P6, and Al9P9 clusters. The vibrational corrections were calculated through the perturbation theoretic method of Bishop and Kirtman and also using a variational methodology at the second order Møller-Plesset perturbation theory level with the aug-cc-pVDZ basis set. Results show that the vibrational corrections are important, accounting for more than half of the corresponding electronic second hyperpolarizabilities at the static limit.

CT quantification of large opacities and emphysema in silicosis: correlations among clinical, functional, and radiological parameters.

Background: The assessment of the extent of silicosis on chest radiographs is subjective and could be more standardized by using computed tomography (CT) quantification methods. We propose a semiautomatic method of quantifying the anatomical lung damage (LD) (the sum of the emphysema and large opacities volumes) measured by CT densitovolumetry in complicated silicosis.

Methods: Twenty-three nonsmokers with complicated silicosis were included.

Vibrational corrections to the first hyperpolarizability of the lithium salt of pyridazine Li-H3C4N2.

In this work we report results of vibrational corrections to the polarizability and first hyperpolarizability of the lithium salt of pyridazine Li-H3C4N2 obtained at the second-order Mo̸ller-Plesset theory level with the aug-cc-pVDZ basis set. The calculations were carried out by means of the perturbation theoretical method of Bishop and Kirtman and also using a variational approach proposed here. The results obtained show that at the static limit, the pure vibrational corrections for the polarizability and first hyperpolarizability have the same order of magnitude of the corresponding electronic contributions.

Dynamic (hyper)polarizabilities of the sulphur dioxide molecule: coupled cluster calculations including vibrational corrections.

In this work we report results for dynamical (hyper)polarizabilities of the sulphur dioxide molecule with inclusion of vibrational corrections. The electronic contributions were computed analytically at the single and double coupled cluster level through response theories for the frequencies 0, 0.0239, 0.

Dynamic (hyper)polarizabilities of the ozone molecule: coupled cluster calculations including vibrational corrections.

In this work, we present results for dynamical (hyper)polarizabilities of the ozone molecule with inclusion of vibrational corrections. Electronic contributions for dynamic properties were computed analytically at the single and double coupled cluster level through response theories for the frequencies 0, 0.0239, 0.