Supramolecular, spectroscopic and computational analysis of weak interactions in some thiosemicarbazones derived from 5-acetylbarbituric acid

A new series of 5-acetylbarbituric based thiosemicarbazones (TSC) named 5-acetylbarbituric hydrazine-1-carbothioamide (1), N-methyl-(5-acetylbarbituric)hydrazine-1-carbothioamide (2), N-ethyl-(5-acetylbarbituric)hydrazine-1-carbothioamide (3), N,N-dimethyl-(5-acetylbarbituric)hydrazine-1-carbothioamide (4), N'-piperidine-(5-acetylbarbituric)-1-carbothiohydrazide (5) and N'-hexamethyleneimine-(5-acetylbarbituric)-1-carbothiohydrazide (6), has been synthesized from 5-acetylbarbituric acid and N-unsubstituted/substituted thiosemicarbazides. The synthesized compounds were well characterized by elemental analyses, FT-IR, 1H, 13C NMR and mass spectroscopic methods. Three-dimensional molecular structures of three compounds (1⋅DMSO, 2 and 6⋅H2O) were determined by single crystal X-ray crystallography, and an analysis of their supramolecular structure was carried out. The supramolecular features of the X-ray structure were also studied using Hirshfeld surface analysis. Finally, H-bonding networks observed in the solid state X-ray structures of 1⋅DMSO, 2, and 6⋅H2O and unconventional π-stacking dimers in 6⋅H2O were further analyzed by DFT calculations in combination with molecular electrostatic potential surfaces and combined QTAIM/NCIplot computational toolsFinancial support from the Network of Excellence “Metallic Ions in Biological Systems” CTQ2017-90802-REDT [Ministerio de Economía y Competitividad (Spain) and European Regional Development Fund (EU)], and the Xunta de Galicia (Spain) [Rede de Excelencia MetalBIO ED431D 2017/01]. MICIU/AEI of Spain (project CTQ2017-85821-R FEDER) is also acknowledged for financial supportS

Hoja MC054. Motril: Punta de Baños a la ensenada de Velilla (Granada). Serie A: Descripción.

Peer reviewe

Hoja MC054. Motril: Punta de Baños a la ensenada de Velilla (Granada). Serie C: Modelos y Geomorfología.

Peer reviewe

Hoja MC053 ADRA: Desde Balanegra La Mamola (Almería y Granada). Serie B: Gestión

Peer reviewe

Hoja MC054. Motril: Punta de Baños a la ensenada de Velilla (Granada). Serie B. Gestión.

Peer reviewe

Role of age and comorbidities in mortality of patients with infective endocarditis

[Purpose]: The aim of this study was to analyse the characteristics of patients with IE in three groups of age and to assess the ability of age and the Charlson Comorbidity Index (CCI) to predict mortality. [Methods]: Prospective cohort study of all patients with IE included in the GAMES Spanish database between 2008 and 2015.Patients were stratified into three age groups:<65 years,65 to 80 years,and ≥ 80 years.The area under the receiver-operating characteristic (AUROC) curve was calculated to quantify the diagnostic accuracy of the CCI to predict mortality risk. [Results]: A total of 3120 patients with IE (1327 < 65 years;1291 65-80 years;502 ≥ 80 years) were enrolled.Fever and heart failure were the most common presentations of IE, with no differences among age groups.Patients ≥80 years who underwent surgery were significantly lower compared with other age groups (14.3%,65 years; 20.5%,65-79 years; 31.3%,≥80 years). In-hospital mortality was lower in the <65-year group (20.3%,<65 years;30.1%,65-79 years;34.7%,≥80 years;p < 0.001) as well as 1-year mortality (3.2%, <65 years; 5.5%, 65-80 years;7.6%,≥80 years; p = 0.003).Independent predictors of mortality were age ≥ 80 years (hazard ratio [HR]:2.78;95% confidence interval [CI]:2.32–3.34), CCI ≥ 3 (HR:1.62; 95% CI:1.39–1.88),and non-performed surgery (HR:1.64;95% CI:11.16–1.58).When the three age groups were compared,the AUROC curve for CCI was significantly larger for patients aged <65 years(p < 0.001) for both in-hospital and 1-year mortality. [Conclusion]: There were no differences in the clinical presentation of IE between the groups. Age ≥ 80 years, high comorbidity (measured by CCI),and non-performance of surgery were independent predictors of mortality in patients with IE.CCI could help to identify those patients with IE and surgical indication who present a lower risk of in-hospital and 1-year mortality after surgery, especially in the <65-year group

Neutral and cationic chelidonate coordination polymers with N,N′-bridging ligands

The biomolecule chelidonic acid (H2chel, 4-oxo-4H-pyran-2,6-dicarboxylic acid) has been used to build new coordination polymers with the bridging N,N′-ligands 4,4′-bipyridine (4,4-bipy) and 1,2-bis(4-pyridyl)ethane (bpe). Four compounds have been obtained as single crystals: 1D cationic coordination polymers [M(4,4-bipy)(OH2)4]2+ with chelidonate anions and water molecules in the second coordination sphere in 1∞[Zn(4,4-bipy)(H2O)4]chel·3H2O (2) and in the two pseudopolymorphic 1∞[Cu(4,4-bipy)(H2O)4]chel·nH2O (n = 3, 4a; n = 6, 4b), and the 2D neutral coordination polymers 2∞[Zn(chel)(4,4-bipy)(H2O)]·2H2O (1) and 2∞[Zn(chel)(bpe)(H2O)]·H2O (3) where the chelidonate anion acts as a bridging ligand. The effects of the hydrogen bonds on the crystal packing were analyzed. The role of the water molecules hosted within the crystals lattices was also studied.Ministerio de Ciencia e Innovación | Ref. PID2019-110218RB-I0

Visualización de datos espaciales en humanidades digitales

Los proyectos de investigación de ciencias sociales y humanidades digitales, las técnicas de información y aplicaciones open source, en un contexto de ciencia abierta, permiten diseñar visualizaciones dinámicas con mapas y gráficos que facilitan el acceso a la información de forma intuitiva y ofreciendo nuevos puntos de vista y relaciones a la investigación. En este sentido, desde la unidad SIGyHD del centro de Ciencias Humanas y Sociales se ha desarrollado una infraestructura de datos de investigación que integra un visualizador dinámico con los datos y resultados de los proyectos de investigación de CCSS y HD. La estructura general del visualizador está compuesta por un web mapping y/o un gráfico. La tecnología aplicada en general es open source cumpliendo con las normas y estándares de la web. Los datos y metadatos se pueden descargar y compartir de forma libre en varios formatos estándar, de este modo se contribuye a la democratización de la información y los principios FAIR: buenas prácticas para la gestión y administración de datos científicos.Peer reviewe

Imago Orbis: Research Data Infrastructure in Social Sciences and Spatial Humanities of the CSIC

Imago Orbis: Research Data Infrastructure in Social Sciences and Spatial Humanities of the CSIC The Spanish National Research Council (CSIC) with The Centre for Human and Social Sciences through the research groups and technical services units such as Unit of Geographic Information Systems & Digital Humanities have developed during the last years Web Mapping Applications: HISDIMAD, IDEArq, BDTNS, Naval trade history map, etcetera. The themes and objectives of these applications are diverse but with a common denominator: generating a knowledge transfer channels between scientific community and society at large, that materializes the commitment of CSIC to Open Access to scientific knowledge generated through projects financed by Public Funds In this context is necessary the creation of proper infrastructure for arranging and structuring the technological developments, within the framework of interoperability offered by the different standards and specifications created by the competent bodies and in line with the initiatives promoted by the national and European science and innovation framework programs. Imago Orbis was created as the Research Data Infrastructure in Social Sciences and Spatial Humanities at the CSIC. Imago Orbis allows the integration of the different thematic nodes and Digital Humanities projects data sets, facilitating the search, discovery and combination of georeferenced thematic information resulting from the different research projects, in an interoperable way, according to the principles of transparency, accountability and reuse of the information generated within the framework of the different CCHS research projects. The technical and methodological approach of Imago Orbis aims to be a tool that combines the spirit of Spatial Data Infrastructure and the essence of the Digital Humanities. A viewer is being developed for this purpose.Peer reviewe

Exea: hacia una infraestructura de datos en Ciencias Sociales y Humanidades digitales en el CSIC

Este artículo describe Exea que es una infraestructura digital, entendida como espacio virtual de encuentro, para facilitar la colaboración eficiente entre investigadores y la compartición de recursos tecnológicos. Cuenta con un repositorio de contenidos estructurados, catálogo de metadatos, visualización dinámica, servicios web y herramientas que permitan descubrir, compartir, visibilizar, comparar y reutilizar datos, resultados de investigación y procedimientos en ciencias humanas y sociales en un contexto de Ciencia Abierta. https://exea.csic.esAlgunos de los desafíos que plantean las humanidades digitales (HD) requieren de la creación de infraestructuras de investigación que aborden los nuevos retos que supone el uso de las Tecnologías de Información, en todas las fases del proceso científico y para la generación de una ciencia "centrada en los datos". Para ello, desde el Centro de Ciencias Humanas y Sociales (CCHS) del CSIC, la unidad de sistemas de información geográfica y humanidades digitales (SIGyHD), ha trabajado para la creación de una infraestructura de datos científicos, con un objetivo ambicioso como es el facilitar el punto de inflexión digital en la investigación de humanidades y ciencias sociales en este Centro. Esta infraestructura digital, entendida como espacio virtual de encuentro de distintos actores y temáticas, deberá facilitar la colaboración eficiente entre investigadores y la compartición de recursos tecnológicos. Asimismo, pretende proporcionar servicios digitales duraderos que permitan soportar las diversas etapas del ciclo de vida de los proyectos de investigación, gestionar grandes repositorios, permitir el procesamiento, la conservación, el acceso y la interoperabilidad de los datos científicos, mediante soluciones basadas en estándares y normas abiertas, que puedan mantenerse y perfeccionarse a lo largo del tiempo. Con estas premisas, se ha creado una Infraestructura de datos en el CCHS que hemos denominado Exea (https://exea.csic.es)Peer reviewe