Biological activities of lichen extracts and UHPLC-ESI-QTOF-MS analysis of their secondary metabolites.

This research was designed to investigate the metabolite profiling, phenolics content, and the trypanocidal, nematicidal, antibacterial, antifungal, and free radical scavenging properties of Motyka. The air-dried material was extracted successively with dichloromethane and methanol (UlMeOH). Two phases were obtained from the extract with dichloromethane, one soluble in methanol (UlDCM-s) and the other insoluble (UlDCM-i).

Gillies ex Hooker et Arnott (Oxalidaceae): Chemical Analysis, Biological In Vitro and In Vivo Properties and Behavioral Effects.

In this work, a decoction (DOe) and a methanolic global extract (MGEOe), obtained with the aerial parts of Gillies ex Hooker et Arnott (Oxalidaceae), were evaluated. The high-resolution liquid chromatography in conjunction with electrospray ionization quadrupole time-of-flight mass spectrometry (UHPLC-ESI-QTOF-MS) analysis showed forty compounds in MGEOe and twenty-nine in DOe, including flavones, C-glycosyl flavones, isoflavones, fatty acids, terpenes, phenolic acids, and sterols. The antioxidant properties were evaluated by DPPH, TEAC, FRAP, and ILP assays.

Behavioral patterns in elderly single-person households.

The global rise in the aging population and the increase in older adults living alone have raised concerns about health-related behaviors, particularly sedentary lifestyles and reduced daily activities. These behaviors are linked to higher risks of physical and cognitive conditions. While many global studies have explored these patterns, research within the Chilean context remains limited.

Solvent-dependent ultrafast deactivation processes with phenylpropyl indigo derivatives: a step forward in the understanding of indigo decay mechanisms.

Two indigo derivatives, -phenylpropylindigo (NPhC3Ind) and ,'-diphenylpropylindigo (N,N'PhC3Ind), were synthesized using green chemistry techniques and their decay mechanisms were elucidated from ultrafast spectroscopic techniques, as well as density functional theory (DFT) and time-dependent DFT (TDDFT) studies. For NPhC3Ind, in methylcyclohexane (MCH) and -dodecane, a very fast (<1 ps) excited state proton transfer (ESPT) process is observed. In contrast, a bi-exponential decay is found in 2-methyltetrahydrofuran (2MeTHF), with a rising component of 9 ps and a decay of 72 ps, reminiscent of the behavior observed in indigo (IND).

A sensitive immunoassay for the quantitation of Pig-MAP in pig saliva samples.

The purpose of the study is to develop a sensitive assay for the proper quantification of the acute phase protein Pig-MAP in pig saliva samples. A time-resolved immunofluorometric assay (TR-IFMA) was developed using two pig-MAP-specific monoclonal antibodies. The limit of detection of the assay was 4 ng/mL, enough to measure pig-MAP concentration in saliva.

Hydrazone-Functionalized -AB-Corroles: Effective Synergy in Photodynamic Therapy of Lung Cancer.

A synthetic route to -AB-corroles combining the macrocyclic core with a hydrazone moiety, based on the reactivity of azoalkenes toward dipyrromethanes, has been established with the aim of developing a new class of photosensitizers for photodynamic therapy of lung cancer. The study of the photophysical properties of the novel macrocycles allowed the identification of photosensitizers with absorption within the phototherapeutic window and high singlet oxygen quantum yield. Relevant structure-photodynamic activity correlations were established by studying the new corroles-based photodynamic therapy (PDT) in human lung cancer cell lines (A549 and H1299).

Simulation of the THF hydrate-water interfacial free energy from computer simulation.

In this work, the tetrahydrofuran (THF) hydrate-water interfacial free energy is determined at 500 bar, at one point of the univariant two-phase coexistence line of the THF hydrate, by molecular dynamics simulation. The mold integration-host methodology, an extension of the original mold integration technique to deal with hydrate-fluid interfaces, is used to calculate the interfacial energy. Water is described using the well-known TIP4P/Ice model, and THF is described using a rigid version of the TraPPE model.

Effectiveness of photodynamic therapy on treatment response and survival in patients with recurrent oral squamous cell carcinoma: A systematic review.

Background: This systematic review assessed the effectiveness of photodynamic therapy (PDT) in patients with recurrent oral squamous cell carcinoma (OSCC).

Methods: Clinical studies on recurrent OSCC treated with PDT alone were included. Combined treatment strategies were excluded.

Modeling oceanic sedimentary methane hydrate growth through molecular dynamics simulation.

The crystallization process of methane hydrates in a confined geometry resembling seabed porous silica sedimentary conditions has been studied using molecular dynamics simulations. With this objective in mind, a fully atomistic quartz silica slit pore has been designed, and the temperature stability of a methane hydrate crystalline seed in the presence of water and guest molecule methane has been analyzed. NaCl ion pairs have been added in different concentrations, simulating salinity conditions up to values higher than average oceanic conditions.

Molecular Insights into the Wettability and Adsorption of Acid Gas-Water Mixture.

Sequestration of acid gas in geological formations is a disposal method with potential economic and environmental benefits. The process is governed by variables such as gas-water interfacial tension, wetting transition, and gas adsorption into water, among other things. However, the influence of the pressure and temperature on these parameters is poorly understood.

Molecular Simulation of SO Separation and Storage Using a Cryptophane-Based Porous Liquid.

A theoretical molecular simulation study of the encapsulation of gaseous SO at different temperature conditions in a type II porous liquid is presented here. The system is composed of cage cryptophane-111 molecules that are dispersed in dichloromethane, and it is described using an atomistic modelling of molecular dynamics. Gaseous SO tended to almost fully occupy cryptophane-111 cavities throughout the simulation.

Early pharmacological profiling of isatin derivatives as potent and selective cytotoxic agents.

Isatin derivatives have attracted a lot of interest for their potential in the development of new anticancer drugs. A library of 38 isatin derivatives, created through an Ugi four-component reaction, underwent an initial screening in a panel of six human solid tumor cell lines. The four most active derivatives were then selected for further testing.

Upper storage-capacity limit and multiple occupancy phenomena in Hhydroquinone clathrates using Monte Carlo and DFT simulations.

The upper hydrogen-storage capacity limit of the β-hydroquinone clathrate has been investigated using hybrid Grand-Canonical Monte Carlo/Molecular Dynamics simulations, for temperatures ranging from 77 K to 300 K. The evolution with pressure of the cage occupancies has been monitored in detail, describing the progressive nature of the uptake process. It is found that the storage capacity of the pure β-HQ + H clathrate could reach 0.

Inhibitory effect of galantamine and donepezil combination against cholinesterase: An in silico and in vitro study.

This study aimed to evaluate the in silico and in vitro inhibitory effect of the combined use of galantamine (GAL) and donepezil (DON) against acetylcholinesterase and butyrylcholinesterase (BuChE) enzymes. In silico and in vitro cholinesterase analysis were carried out for GAL and DON alone and combined. Molecular modeling studies were carried out (docking analysis, molecular dynamics simulation, and quantum theory of atoms in molecules).

S100A12 protein as a porcine health status biomarker when quantified in saliva samples.

The S100A12 protein was validated as a biomarker of health status in porcine saliva samples using a semi-quantitative approach based on Western blotting in four healthy and sixteen diseased animals, and in four animals with severe respiratory disease during three days of antibiotic therapy. Afterwards, a non-competitive sandwich immunoassay was then developed, validated, and used to quantify S100A12 in clinical porcine samples, using 14 healthy and 25 diseased pigs. Finally, the S100A12 concentrations in the saliva of ten pigs with respiratory disease were monitored during antibiotic therapy.

Evolution of smoking prevalence in Spain and its 17 autonomous regions (1987-2020).

Background And Objectives: Continuous monitoring of smoking prevalence is essential to understand the evolution of the tobacco epidemic in a population. The objective of this study was to analyze the evolution of smoking prevalence in Spain and its 17 Autonomous Regions (ARs) in population ≥15 years during the period 1987-2020.

Methods: Tobacco consumption data were derived from the National Health Survey of Spain and the European Health Survey in Spain.

Cav., a Potential Environmentally Friendly and Sustainable Bionematicide for the Control of Argentinean Horticultural Crops.

This research was designed to investigate the metabolite profiling, phenolics, and flavonoids content as well as the potential nematicidal properties of decoction (ZpDe), orange-yellow resin (ZpRe) and essential oil (ZpEO) from Argentinean medicinal plant Cav. Additionally, the antioxidant and antibacterial properties of ZpDe and ZpEO were determined. Metabolite profiling was obtained by an ultrahigh-resolution liquid chromatography MS analysis (UHPLC-ESI-QTOF/OT-MS-MS) and GCMS.

Influence of the circadian cycle, sex and production stage on the reference values of parameters related to stress and pathology in porcine saliva.

Background: The concentration of biomarkers in saliva could be influenced by several factors not related to the specific condition under analyses, which should be considered for proper clinical interpretation. In the present study, the circadian rhythm of C-reactive protein (CRP), haptoglobin (Hp), Pig-MAP, S100A12, Cu, Zn, Adenosine deaminase (ADA), total protein (TP), total antioxidant capacity (TAC), total oxidant status (TOS), oxidative stress index (OSI), cortisol and α-amylase in saliva of 20 female and 20 male pigs was investigated. Moreover, the influence of sex and production phase (post-weaning, fattening and finishing) on the concentrations of biomarkers in a total of 414 healthy pigs was studied and the reference intervals for all salivary biomarkers were calculated accordingly.

Novel Foscan®-derived ring-fused chlorins for photodynamic therapy of cancer.

Photodynamic therapy (PDT) is an established anticancer treatment that combines the use of a photosensitiser (PS) and a light source of a specific wavelength for the generation of reactive oxygen species (ROS) that are toxic to the tumour cells. Foscan® (mTHPC) is a clinically-approved chlorin used for the PDT treatment of advanced head and neck, prostate and pancreatic cancers but is characterized by being photochemically unstable and associated with prolonged skin photosensitivity. Herein, we report the synthesis of new 4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-fused chlorins, having the meso-tetra(3-hydroxyphenyl)macrocycle core of mTHPC, by exploring the [8π + 2π] cycloaddition of a meso-tetra(3-hydroxyphenyl)porphyrin derivative with diazafulvenium methides.

Temporal variation of thermal sensitivity to global warming: Acclimatization in the guitarist beetle, Megelenophorus americanus (Coleoptera: Tenebrionidae) from the Monte Desert.

Global warming is a major threat to biodiversity, the increase in mean temperature plus the higher rate and intensity of heat waves can severely affect organisms by exposing them to temperatures beyond their tolerance limits. Desert ectotherms are particularly vulnerable due to their dependence on environmental temperatures in an extreme habitat. Thermal tolerance changes depending on environmental conditions, studying these fluctuations provides a better understanding of species susceptibility to global warming.

[Comparative analysis of clinical characteristics, evolution and mortality of hospitalized patients with COVID-19 during the first and second wave of the pandemic (ECCOVID Study)].

Introduction: Clinical features and outcomes of SARSCoV-2 infections may change between different waves of the pandemic. The objective of this study was to compare clinical characteristics and outcomes between two cohorts of patients hospitalized for COVID-19 during the first and second waves in Argentina.

Methods: Multicenter and prospective registry of patients =18 years old with a confirmed diagnosis of COVID-19 admitted to 18 hospitals in Argentina during the first wave (March to October 2020) and second wave (March to July 2021) of the pandemic.

Tobacco Patterns and Risk of Chronic Obstructive Pulmonary Disease: Results From a Cross-Sectional Study.

Introduction: There is still uncertainty about which aspects of cigarette smoking influence the risk of Chronic Obstructive Pulmonary Disease (COPD). The aim of this study was to estimate the COPD risk as related to duration of use, intensity of use, lifetime tobacco consumption, age of smoking initiation and years of abstinence.

Methods: We conducted an analytical cross-sectional study based on data from the EPISCAN-II study (n=9092).

Influence of Lennard-Jones Parameters in the Temperature Dependence of Real Gases Diffusion through Nanochannels.

Umbrella Sampling Molecular Dynamics has been used to determine transition energies for different guest molecules through hydroquinone β-clathrate nanochannels, as well as their temperature trend. This clathrate has been shown to successfully enclathrate different types of small gases with remarkable selectivity, and thus it has been proposed as a potential gas separation and storage medium. Most of these potential guest gases can be successfully modeled as single Lennard-Jones spheres.

Solvent-Driven Self-Organization of -Substituted Porphyrins: Morphological Analysis from Fluorescence Lifetime Imaging Microscopy.

A morphological analysis of different thin films of -tetra--(di--phenylamino)phenylporphyrin, , was made by fluorescence lifetime imaging microscopy (FLIM) and scanning electron microscopy (SEM). A comprehensive study of was undertaken through UV/vis absorption and fluorescence techniques in different solvents, solvent mixtures and in thin films. In solution, occurrence of intramolecular energy transfer from the triphenylamine (TPA) moieties to the porphyrin core, with quenching efficiencies in the order of 94-97%, is observed.