Finding the subtle balance between van der Waals interactions and hybridisation

We use density-functional theory (DFT) to analyse the interaction of trans- and cis-porphycene with Cu(111) and their interconversion by intramolecular H-transfer. This tautomerisation reaction is characterised by small values for the reaction energy and barrier, on the order of ∼0.1 eV, where the trans configuration is thermodynamically more stable upon adsorption according to the experiments [J. N. Ladenthin et al., ACS Nano 9, 7287–7295 (2015)]. To gain even a qualitatively correct description of this reaction at the DFT level, an accurate treatment of dispersion interactions and a careful choice of the exchange contribution are required in order to predict the subtle energetics. Analysis of the electronic structure shows that adsorption is contributed by a van der Waals (vdW) interaction, mainly responsible for stabilising the polyaromatic fragments, and by a significant charge redistribution localised between Cu and the unsaturated N atoms of the molecule central cavity. We find that different vdW functionals can produce qualitatively different electronic structures, while yielding small trans vs. cis energy differences. Unlike other functionals surveyed here, vdW-DF with PBE exchange satisfactorily reproduces not only the experimental energetics but also the scanning tunneling microscopy images. This gives us confidence that this functional achieves a reliable balance between the two mechanisms contributing to the adsorption of porphycene

Prediction of reproductive outcomes according to different serum anti-Müllerian hormone levels in females undergoing intracystoplasmic sperm injection

Serum anti-Müllerian hormone (AMH) is a reliable marker of ovarian reserve, and it has been shown to be correlated with reproductive outcomes in grouped analyses. However, practical data is scarce for the physician and the patients to predict these outcomes in an individual couple according to serum AMH measured prior to assisted reproduction technology (ART) procedures.Fil: Brugo Olmedo, Santiago. Centro Médico Seremas, Argentina;Fil: de Videntiis, Sabrina. Centro Médico Seremas, Argentina;Fil: de Martino, Evelyn. Centro Médico Seremas, Argentina;Fil: Bedecarras, Patricia Gladys. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Parque Centenario. Centro de Investigaciones Endocrinológicas; Argentina;Fil: Blanco, Ana Maria. Universidad de Buenos Aires; Argentina; Centro de Estudios Bioquímicos, Andrológicos y Ginecológicos; Argentina;Fil: Freire, Analía. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Parque Centenario. Centro de Investigaciones Endocrinológicas; Argentina;Fil: Buffone, Mariano Gabriel. Consejo Nacional de Investigaciones Científicas y Técnicas. Instituto de Biología y Medicina Experimental (i); Argentina; Centro Médico Seremas, Argentina; Consejo Nacional de Investigaciones Científicas y Técnicas. Instituto de Biología y Medicina Experimental (i); Argentina;Fil: Rey, Rodolfo Alberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Parque Centenario. Centro de Investigaciones Endocrinológicas; Argentina

El arte del color: colorantes naturales, tintes y pigmentos laca

El objetivo general del proyecto propuesto ha sido desarrollar una metodología que sirva de apoyo a las prácticas de laboratorio realizadas por los alumnos para las asignaturas que integran en sus competencias el estudio de tintes, pigmentos lacas y métodos extracción de colorantes y de tinción. Basándose en la relación que existe entre los fenómenos físicos y químicos implicados en los métodos desarrollados con la obtención del pigmento laca y tinte. Además del estudio de la influencia de diferentes elementos como mordientes, soportes inorgánicos y variables como el pH y la T

The Role of the Magnetic Anisotropy in Atomic-Spin Sensing of 1D Molecular Chains

One-dimensional metal-organic chains often possess a complex magnetic structure susceptible to be modified by a alteration of their chemical composition. The possibility to tune their magnetic properties provides an interesting playground to explore quasiparticle interactions in low-dimensional systems. Despite the great effort invested so far, a detailed understanding of the interactions governing the electronic and magnetic properties of the low-dimensional systems is still incomplete. One of the reasons is the limited ability to characterize their magnetic properties at the atomic scale. Here, we provide a comprehensive study of the magnetic properties of metal-organic one-dimensional (1D) coordination polymers consisting of 2,5-diamino-1,4-benzoquinonediimine ligands coordinated with Co or Cr atoms synthesized in ultra-high vacuum conditions on a Au(111) surface. A combination of an integral X-ray spectroscopy with local-probe inelastic electron tunneling spectroscopy corroborated by multiplet analysis, density functional theory, and inelastic electron tunneling simulations enable us to obtain essential information about their magnetic structure, including the spin magnitude and orientation at the magnetic atoms, as well as the magnetic anisotropy.Comment: 35 pages, 8 Figures, 3 table

Torymus sinensis Kamijo, a biocontrol agent against the invasive chestnut gall wasp Dryocosmus kuriphilus Yasumatsu in Spain: its natural dispersal from France and the first data on establishment after experimental releases

Aim of study: The globally invasive gall wasp, Dryocosmus kuriphilus Yasumatsu, 1951 (Cynipidae: Cynipini), reached Spain seven years ago and is already regarded as an important pest of chestnuts (Castanea spp.) in this country as well as worldwide. In this paper, we present comprehensive data on the establishment in Spain of Torymus sinensis Kamijo, 1982 (Chalcidoidea: Torymidae), an effective non-native natural enemy of this pest, as a result of both natural dispersal and settlement after controlled releases since 2015.Area of study: Sites of the Spanish autonomous communities of Galicia, Asturias, Basque Country, Catalonia, Andalusia and Madrid where D. kuriphilus is present.Material and methods: To study the natural dispersal of T. sinensis from France, we selected two sampling sites in Catalonia, six in the Basque Country and two in Navarra known for their heavy Asian chestnut gall wasp (ACGW) infestation; to study T. sinensis establishment after authorized controlled releases by the concerned authorities, the field samplings were done mainly in Galicia (35 sites) and Andalusia (8 sites). Additionally an experimental release study was made in Madrid.Main Results: Our results showed that T. sinensis has spread throughout Spain by natural dispersal across the French border and now occurs in Catalonia (two sites), the Basque Country (three sites) and Navarra (one site) but not in the neighbouring region of Cantabria. The percentage of parasitism by T. sinensis on D. kuriphilus is higher in the Basque Country sites, which are close to the French border, thus indicating that its establishment in these localities is not recent. After controlled releases, T. sinensis has been successfully established in five release sites in Andalusia (Valle del Genal and Sierra Blanca, Málaga Province) and one release site in Madrid. However, in the region of Galicia (NW Spain), where the number of authorized releases has been higher, the establishment of T. sinensis still appears to be very low.Research highlights: Established populations of T. sinensis may exert a positive buffer against D. kuriphilus-driven chestnut infestation in Spain, similar to what is observed in other invaded European countries.Additional Keywords: Controlled releases, Torymidae, invasive species, Cynipidae, natural spread, biological control.Abbreviations used: Asian chestnut gall wasp (ACGW); Torymus sinensis parasitism rate (TsPR); mean of ACGW larval chambers per gall (MACGW)

Predictores de mortalidad en pacientes con enfermedad pulmonar obstructiva crónica en Colombia: Un estudio de casos y controles

Objective. The objective of the study was to explore predictive variables of mortality in patients with COPD in Colombia. Materials and methods. Case-control study, in adult patients, diagnosed with COPD, treated at the clínica Comfamiliar, Risaralda, from January 1, 2015 to December 31, 2018. Deceased patients were called cases, and the control group was survivors. A data collection instrument validated by expert judgement was used. A multivariate logistic regression analysis was performed, followed by post-modeling analysis for validation. The analyzes were carried out in Stata 14, official version. It was considered significant with p value <0.05. The project was approved by the bioethics committee of the clínica Comfamiliar. Results. 230 patients with a diagnosis of COPD were included. The mortality rate was 10%, for which there were 23 cases. In the multivariate analysis, the predictors of mortality were Chronic Kidney Disease (CKD) (OR: 8.2, CI: 2.3-29.2, p = 0.001), presence of severe exacerbation in the last year (OR: 7.4, CI: 2.6-20.8, p <0.001), and hemoglobin in adequate ranges (Hb>12 in women/hb>13 in men) (OR: 0.82, CI: 0.68-0.99, p = 0.047). Conclusions. It was observed that CKD, severe exacerbations in the last year, and low hemoglobin values predict mortality in COPD patients in Colombia.Objetivo. El objetivo del estudio fue explorar variables predictivas de mortalidad en pacientes con EPOC de Colombia. Materiales y métodos. Estudio de casos y controles, en pacientes mayores de edad, con diagnóstico de EPOC, atendidos en la clínica “Comfamiliar”, Risaralda, del 1 de enero de 2015 a 31 de diciembre de 2018. Se denominó caso a pacientes fallecidos y el grupo control fueron los supervivientes. Se utilizó un instrumento de recolección de datos validado por juicio de expertos. Se realizó un análisis multivariado de tipo regresión logística y posteriormente análisis post modelamiento para su validación. Los análisis fueron realizados en Stata 14, versión oficial. Se considero significativo con p valor <0,05. El proyecto fue aprobado por el comité de bioética de la clínica Comfamiliar. Resultados. Se incluyeron 230 pacientes con diagnóstico de EPOC. La tasa de mortalidad fue de 10%, por lo que se contó con 23 casos. En el análisis multivariado, los factores predictores de mortalidad fueron la Enfermedad Renal Crónica (ERC) (OR: 8,2, IC: 2,3-29,2, p = 0,001), presencia de exacerbación severa el último año (OR: 7,4, IC: 2,6-20,8, p < 0,001), y la hemoglobina en rangos adecuados (Hb>12 in mujeres/hb>13 in hombres) (OR: 0,82, IC: 0,68-0,99, p = 0,047). Conclusiones. Se observó que la ERC, exacerbaciones severas el último año y valores bajos de hemoglobina predicen la mortalidad en el paciente con EPOC en Colombia

SOX2 Expression and Transcriptional Activity Identifies a Subpopulation of Cancer Stem Cells in Sarcoma with Prognostic Implications

Stemness in sarcomas is coordinated by the expression of pluripotency factors, like SOX2, in cancer stem cells (CSC). The role of SOX2 in tumor initiation and progression has been well characterized in osteosarcoma. However, the pro-tumorigenic features of SOX2 have been scarcely investigated in other sarcoma subtypes. Here, we show that SOX2 depletion dramatically reduced the ability of undifferentiated pleomorphic sarcoma (UPS) cells to form tumorspheres and to initiate tumor growth. Conversely, SOX2 overexpression resulted in increased in vivo tumorigenicity. Moreover, using a reporter system (SORE6) which allows to monitor viable cells expressing SOX2 and/or OCT4, we found that SORE6+ cells were significantly more tumorigenic than the SORE6- subpopulation. In agreement with this findings, SOX2 expression in sarcoma patients was associated to tumor grade, differentiation, invasive potential and lower patient survival. Finally, we studied the effect of a panel of anti-tumor drugs on the SORE6+ cells of the UPS model and patient-derived chondrosarcoma lines. We found that the mithramycin analogue EC-8042 was the most efficient in reducing SORE6+ cells in vitro and in vivo. Overall, this study demonstrates that SOX2 is a pro-tumorigenic factor with prognostic potential in sarcoma. Moreover, SORE6 transcriptional activity is a bona fide CSC marker in sarcoma and constitutes an excellent biomarker for evaluating the efficacy of anti-tumor treatments on CSC subpopulations.This work was supported by the Agencia Estatal de Investigación (AEI) [MINECO/Fondo Europeo de Desarrollo Regional (FEDER) (SAF-2016-75286-R to R.R.), ISC III/FEDER (Miguel Servet Program CPII16/00049 to R.R., Sara Borrell Program CD16/00103 to S.T.M. and PI16/00280 and PI19/00560 to J.M.G-P) and Consorcio CIBERONC CB16/12/00390)] and the Plan de Ciencia Tecnología e Innovación del Principado de Asturias/FEDER (IDI/2018/155) to J.P.R and Predoctoral Fellowship Severo Ochoa (BP-17-108) to O.E.S

Desarrollo de la técnica de FICTION como nueva herramienta para el diagnóstico precoz de cáncer de pulmón

El cáncer de pulmón es una de las causas de muerte más frecuentes en el mundo occidental. La supervivencia global de los pacientes no supera el 15% a los 5 años, debido principalmente a que la mayor parte de los casos se diagnostican en estadios avanzados. Además de la prevención primaria, mediante la reducción del consumo de tabaco, son necesarias nuevas tecnologías para el diagnóstico precoz de la enfermedad. Estudios recientes han demostrado que el TAC helicoidal del tórax es efectivo en la detección de nódulos pulmonares malignos en estadios precoces. En la actualidad se está valorando su eficacia en series amplias de pacientes de alto riesgo. Recientemente se ha desarrollado una nueva técnica de citogenética molecular, el FICTION (Fluorescence Immunophenotyping and Interphase Cytogenetics as a Tool for the Investigation of Neoplasms). Esta técnica permite el análisis simultáneo de marcadores inmunofenotípicos y alteraciones genéticas presentes en las células tumorales. El objetivo de nuestro proyecto es su puesta a punto para el estudio de muestras de esputo y lavado broncoalveolar de pacientes con cáncer de pulmón. El fin último es estudiar la posibilidad de que esta técnica pueda ser utilizada, junto con el TAC helicoidal, en programas de detección precoz de cáncer de pulmón, para pacientes de alto riesgo. En este trabajo presentamos una revisión de la contribución de las distintas técnicas de citogenética al estudio del cáncer de pulmón y la metodología de trabajo que vamos a llevar a cabo en nuestro proyecto

Recomanacions de bones pràctiques en l’ús de mesures de restricció: avançant cap a la contenció mecànica zero

Mesures de restricció; Contenció mecànica zero; Bones pràctiquesMedidas de restricción; Contención mecánica zero; Buenas prácticasRestraint measures; Zero mechanical containment; Good practicesDes del Departament de Salut, dins de la línia 8 del Pla de salut de Catalunya 2016-2020: Gestió de l’excel·lència i la seguretat s’han desenvolupat accions que contribueixen a millorar la seguretat del pacient. Una d’aquestes accions ha sigut la creació del grup de treball “Contenció Zero” el 2016, constituït per experts sanitaris, metges i infermers de diferents àmbits assistencials de diversos centres hospitalaris de Catalunya, amb l’objectiu de garantir la màxima qualitat dels serveis sanitaris mitjançant el desenvolupament d’una pràctica assistencial segura que avança cap a la contenció mecànica zero.:ca_E