Theoretical understanding of the increment of upon protonation of pyridine peripheral octupolar molecules: Toward nonlinear optical sensors

6 pages, 6 tables, 4 figures.In this article, we present a computational study of the nonlinear optical properties of pyridine-based octupolar molecules in their neutral and fully triprotonated states. The effect of the core substitution and the degree of conjugation with the periphery has been also established and confirms the possibility of fine-tuning the nonlinear optical response. Computations involving the time-dependent density-functional theory approach serve to further explore the existence of excited states with nonzero dipole moment. From these results, the origin of the high second-order nonlinear optical activity upon protonation is addressed.The present work was supported in part by the Dirección General de Enseñanza Superior DGES, MEC, Spain through research Project Nos. CTQ2006-14987-C02-01 and CTQ2005-01368. The authors are also indebted to Junta de Andalucía and Gobierno de Aragón Spain for funding their research groups FQM-0159 and E39. M.C.R.D. is grateful to the MEC/Fulbright for her Postdoctoral Fellowship at the Georgia Institute of Techology. J.C. is grateful to the MEC of Spain for an I3 professorship position of Chemistry at the University of Málaga and M.M.O. acknowledges the MEC for a personal grant.Peer reviewe

Design and psychometric analysis of the COVID-19 prevention, recognition and home-management self-efficacy scale

In order to control the spread of COVID-19, people must adopt preventive behaviours that can affect their day-to-day life. People’s self-efficacy to adopt preventive behaviours to avoid COVID-19 contagion and spread should be studied. The aim of this study was to develop and psychometrically test the COVID-19 prevention, detection, and home-management self-efficacy scale (COVID-19-SES). We conducted an observational cross-sectional study. Six-hundred and seventy-eight people participated in the study. Data were collected between March and May 2020. The COVID-19-SES’ validity (content, criterion, and construct), reliability (internal consistency and test-retest reliability), and legibility were studied. The COVID-19-SES’ reliability was high (Cronbach’s alpha = 0.906; intraclass correlation coefficient = 0.754). The COVID-19-SES showed good content validity (scale’s content validity index = 0.92) and good criterion validity when the participants’ results on the COVID-19-SES were compared to their general self-efficacy (r = 0.38; p 0.001). Construct validity analysis revealed that the COVID-19-SES’ three-factor structure explained 52.12% of the variance found and it was congruent with the World Health Organisation’s recommendations to prevent COVID-19 contagion and spread. Legibility analysis showed that the COVID-19-SES is easy to read and understand by laypeople. The COVID-19-SES is a psychometrically robust instrument that allows for a valid and reliable assessment of people’s self-efficacy in preventing, detecting symptoms, and home-managing COVID-19

La percepción que los corredores kenianos tienen de sus actividades entrenamiento

El presente estudio se enmarca dentro de la Teoría del RendimientoExperto. Esta teoría propone que para llegar a ser experto en undominio, un sujeto debe superar un periodo de adquisición extensivo consistenteen miles de horas de práctica intencionalmente diseñada para mejorar.El presente estudio buscó analizar las percepciones subjetivas de un grupode corredores kenianos de larga distancia sobre sus tareas de entrenamientopara lo cual cumplimentaron un cuestionario basado en una taxonomía deactividades de entrenamiento valoradas en cuatro dimensiones: Relevancia,Esfuerzo, Concentración y Diversión. En este estudio participaron 27 corredoresde fondo kenianos divididos en tres grupos de niveles por su marca.El rango de edades de los participantes fue de 21 a 39 años (M= 25,39; DT=3,82). Todos estos corredores eran especialistas de las pruebas de media maratóny maratón. Fueron divididos en tres grupos de nivel de rendimientopor su marca: Medio, Alto y Muy Alto. Los resultados mostraron comolas dimensiones de Concentración, Esfuerzo y Disfrute diferenciaron a loscorredores por su nivel, asímismo se manifestó el papel que las actividadesgrupales de entrenamiento tienen para estos corredores, lo que plantea lacuestiòn si los modelos de desarrollo de la excelencia desarrollados en enlos paises desarrollados sirven para explicar este fenómeno en los países envías de desarrollo

Quantum chemical DFT and spectroscopic UV-Vis-NIR analysis of a series of push-pull oligothiophenes end capped by amino-cyanovinyl groups

A series of push-pull chromophores built around thiophene-based -conjugating spacers and bearing various types of amino-donors and cyanovinyl-acceptors have been analyzed by means of UV-Vis- NIR spectroscopic measurements. Density functional theory (DFT) calculations have also been performed to help the assignment of the most relevant electronic features and to derive useful information about the molecular structure of these NLO-phores. The effects of the donor/acceptor substitution in the electronic and molecular properties of the -conjugated spacer have been addressed. The effectiveness of the intramolecular charge transfer (ICT) has also been tested as a function of the nature of the end groups (i.e., electron-donating or electron-withdrawing capabilities).Research at the University of Málaga was supported by the Ministerio de Educación y Ciencia (MEC) of Spain through project CTQ2006-14987-C02-01, and by the Junta de Andalucía for funding our FQM- 0159 scientific group. J.C. is grateful to the Ministerio de Ciencia y Tecnología of Spain for a Ramón y Cajal position of Chemistry at the University of Málaga. M.C.R.D. is also grateful to the Ministerio de Educación y Ciencia of Spain for a personal grant. The group at the University of Minho acknowledges the Foundation for Science and Technology (Portugal) for financial support through Centro de Química (UM) and through POCTI, FEDER (ref. POCTI/QUI/37816/2001). M. Manuela M. Raposo and A. Maurício C. Fonseca are also grateful to Professor G. Kirsch from University of Metz (France) for his collaboration

14-3-3 protein in the CSF as prognostic marker in early multiple sclerosis

Axonal damage probably occurs early in the evolution of MS. Five of 38 (13%) patients had a positive assay for the neuronal 14-3-3 protein in the CSF obtained at the first clinically isolated syndrome suggestive of MS. A positive 14-3-3 assay was the only independent predictor for a shorter time to conversion to clinical definite MS (risk ratio 4.1; 95% CI 1.1 to 15) and to reach an Expanded Disability Status Scale (EDSS) > or =2 at the end of follow-up (odds ratio 14.8; 95% CI 2.86 to 76.8). The detection of the 14-3-3 protein in the CSF at the first neurologic event suggestive of MS may be a useful predictor of short-term evolution

Proteasome Dysfunction Associated to Oxidative Stress and Proteotoxicity in Adipocytes Compromises Insulin Sensitivity in Human Obesity

AIMS: Obesity is characterized by a low-grade systemic inflammatory state and adipose tissue (AT) dysfunction, which predispose individuals to the development of insulin resistance (IR) and metabolic disease. However, a subset of obese individuals, referred to as metabolically healthy obese (MHO) individuals, are protected from obesity-associated metabolic abnormalities. Here, we aim at identifying molecular factors and pathways in adipocytes that are responsible for the progression from the insulin-sensitive to the insulin-resistant, metabolically unhealthy obese (MUHO) phenotype. RESULTS: Proteomic analysis of paired samples of adipocytes from subcutaneous (SC) and omental (OM) human AT revealed that both types of cells are altered in the MUHO state. Specifically, the glutathione redox cycle and other antioxidant defense systems as well as the protein-folding machinery were dysregulated and endoplasmic reticulum stress was increased in adipocytes from IR subjects. Moreover, proteasome activity was also compromised in adipocytes of MUHO individuals, which was associated with enhanced accumulation of oxidized and ubiquitinated proteins in these cells. Proteasome activity was also impaired in adipocytes of diet-induced obese mice and in 3T3-L1 adipocytes exposed to palmitate. In line with these data, proteasome inhibition significantly impaired insulin signaling in 3T3-L1 adipocytes. INNOVATION: This study provides the first evidence of the occurrence of protein homeostasis deregulation in adipocytes in human obesity, which, together with oxidative damage, interferes with insulin signaling in these cells. CONCLUSION: Our results suggest that proteasomal dysfunction and impaired proteostasis in adipocytes, resulting from protein oxidation and/or misfolding, constitute major pathogenic mechanisms in the development of IR in obesity.IMIBIC/Universidad de Córdoba-SCAI (ProteoRed, PRB2-ISCIII)MINECO/FEDERJunta de Andalucía/FEDERCIBERobn(Instituto de Salud Carlos III

Microbiota composition and intestinal integrity remain unaltered after the inclusion of hydrolysed Nannochloropsis gaditana in Sparus aurata diet

The use of lysed microalgae in the diet of carnivorous fish can increase the bioavailability of proteins and bioactive compounds, such as unsaturated fatty acids or vitamins in the digestive tract. These are essential molecules for the proper physiological development of fish in aquaculture. However, some antinutritional components and other undesirable molecules can be released from an excess of microalgae supplied, compromising the integrity of the intestine. The inclusion of small amounts of hydrolized microalgae in the fish diet can be a good strategy to avoid negative effects, improving the availability of beneficial compounds. Nannochloropsis gaditana is an interesting microalgae as it contains nutraceuticals. Previous studies reported beneficial effects after its inclusion in the diet of Sparus aurata, a widely cultured species in Europe and in all Mediterranean countries. However, administration of raw microalgae can produce intestinal inflammation, increased intestinal permeability, bacterial translocation and disturbance of digestion and absorption processes. The aim of this study was to evaluate changes in the intestinal microbiota and barrier stability of S. aurata fed with low inclusion (5%) hydrolysed N. gaditana. Intestinal microbiota was analyzed using Illumina MiSeq technology and libraries were constructed using variable regions V3-V4 of 16S rDNA molecules. Analysis were based in the identification, quantification and comparison of sequences. The predictive intestinal microbial functionality was analyzed with PICRUSt software. The results determined that the intestinal microbiota bacterial composition and the predictive intestinal microbiota functionality did not change statistically after the inclusion of N. gaditana on the diet. The study of gene expression showed that genes involved in intestinal permeability and integrity were not altered in fish treated with the experimental diet. The potential functionality and bacterial taxonomic composition of the intestinal microbiota, and the expression of integrity and permeability genes in the intestine of the carnivorous fish S. aurata were not affected by the inclusion of hydrolysed 5% N. gaditana microalgae

Economic impact of pharyngocutaneou fistulae in patients laryngectomy

Objetivo: Analizar el impacto económico derivado de la hospitalización de los pacientes con fístulas faringocutá- neas (FFC) como principal evento adverso tras laringectomía total entre los años 2006 y 2011 en un hospital de segundo nivel. Método: Cálculo estimado de los costes directos generados por la FFC mediante el Grupo de Diagnóstico Relacionado (GRD) y aplicación corporativa de contabilidad analítica del Servicio Andaluz de Salud (COAN h y d) para los años mencionados. Resultados: Entre 2006 y 2011 el coste de todos pacientes con FFC fue de 3.210.586,9€, a diferencia de 1.282.708,5€ para los que no cursaron esta complicación. El coste individual en el período de estudio fue 94.429,0.26€ en las FFC y 35.630,777€ en los que no la tuvieron. Los afectados registraron un incremento de 2,66 veces en el gasto sanitario. Conclusión: La aparición de FFC tras laringectomía supone un coste elevado para el hospital y la organización sanitaria. Se deben plantear estrategias preventivas que minimicen el impacto económico de este evento adverso.Objective: To analyze the economic impact of hospitalization of patients with fistulas pharyngocutaneous (FFC) as the main adverse event after total laryngectomy between 2006 and 2011 in a secondary hospital. Method: Calculate estimated direct costs generated by the FFC using Diagnosis Related Group (DRG) and cost accounting corporate application Andalusian Health Service (COAN hyd) for those years. Results: Between 2006 and 2011 the cost of all patients was € 3,210,586.9 FFC, unlike € 1,282,708.5 for those who missed out this complication. The individual cost in the study period was € 94.429,0.26 in FFC and € 35,630.777 in those without it. The patients had an increase of 2.66 times in health spending. Conclusion: The occurrence of FFC after laryngectomy involves a high cost for the hospital and healthcare organization. Preventive strategies must be implemented to minimize the economic impact of this adverse event