Molecular Docking in Halogen Bonding

Molecular modeling applies several computational chemistry tools as molecular docking; this latter has been useful in medicinal chemistry for prediction of interactions between small ligands and biological targets measuring angles, enthalpy and other physical-chemical properties involved in the supramolecular entities. In this chapter, we present molecular docking advances with a perspective to the improvement of parameterization including halogen bonding interactions (XB) and the modification of scoring functions based on halogen sigma-hole polarization. At the same time, we have included the current computational methods to study halogen bonding that increased the accuracy of predicted entities. Finally, we present examples of the main force fields including electronic distribution and modifications for halogen atoms

Frecuencia de la deficiencia de glucosa 6 fosfato deshidrogenasa a través de la evaluación del método SASS y caruso en donantes voluntarios que fueron captados por el Banco de Sangre de Nicaragua en el primer semestre del 2018

El presente estudio titulado “Frecuencia de la deficiencia de Glucosa 6 fosfato deshidrogenasa a través de la evaluación del método Sass y Caruso en donantes voluntarios que fueron captados por el Banco de Sangre de Nicaragua en el primer semestre del 2018”, es un estudio analítico, cuasi-experimental de corte transversal, tiene como objetivo determinar la frecuencia de deficiencia de glucosa 6 fosfato deshidrogenasa en donantes voluntarios captados por el Banco de Sangre Nacional. Este estudio se desarrolló bajo el método deductivo, empleando como técnica el análisis documental y la ficha de recolección de datos como instrumento; está comprendido por tres acápites, donde se explican las principales características demográficas de los individuos en estudio, las cuales engloban edad, sexo y procedencia de los partícipes del estudio. También se aborda la aplicación del método Sass y Caruso en la detección de la deficiencia de la glucosa 6 fosfato deshidrogenasa, donde se enfatiza el modo en que se debe aplicar la técnica y la capacidad que tiene esta para detectar individuos deficientes de la enzima; y por último se abarca la incidencia de la prueba en la deficiencia de G6PD en donantes, el cual se refiere a la cantidad de positivos y negativos encontrados en este estudio. Al evaluar el método Sass y Caruso, se obtuvo que el reactivo era viable por ocho meses y debe ser utilizado con muestras que tengan menos de 24 horas de extracción. De un total de 1000 donantes se obtuvo un 11% afectado con esta patología, de los cuales el 57.2% corresponde al sexo masculino, la edad más afectada fue entre los 18 y 28 años y la región más destacada fue la de Managua. Los datos encontrados fueron representativos de la población y se asemejan a los datos obtenidos en otros países. La deficiencia de G6PD es el defecto enzimático más común a nivel mundial, ocurre cuando una persona posee niveles bajos de la enzima, lo que predispone a que el eritrocito de estos individuos experimente hemólisis oxidativa, ya sea aguda o crónica, es, casi siempre, un padecimiento asintomático, que manejado correctamente, poco limita la calidad y expectativa de vida el paciente, aunque la ausencia completa de G6PD es incompatible con la vida. Dado que en Nicaragua no existe ninguna prueba que determine esta deficiencia no hay datos reflejados sobre la afectación en el país, por ello este estudio contribuye a la obtención de información sobre la deficiencia en Nicaragu

Sistema urbano y sociedad del conocimiento: hacia una tipología de las ciudades españolas

El artículo aborda una revisión de los principales conceptos que relacionan el desarrollo urbano con el conocimiento y propone la identificación de cuatro componentes para medir su inserción en la sociedad del conocimiento, en función de su estructura económica, capital humano, esfuerzo innovador y conexión a redes digitales. A partir de esa base, se hace un análisis comparativo sobre la situación de las ciudades españolas en relación con esos componentes, que considera su grado de concentración espacial, las asociaciones espaciales entre variables y finaliza con el establecimiento de una tipología de ciudades que identifica diversas trayectorias locales de inserción

Preliminary mycological catalogue of the Pinar de Hoyocasero (Ávila, Spain)

Se describe catálogo micológico de Hoyocasero (Ávila, España

Effect of the viscosity ratio on the PLA/PA10.10 bioblends morphology and mechanical properties

PLA bio-blends with a predominantly biosourced PA10.10 in the composition range 10-50wt.% were prepared by melt blending in order to overcome the advanced brittleness of PLA. Due to the inherent immiscibility of the blends, 30 wt.% of PA was needed to achieve a brittle-to-ductile transition and a co-continuous morphology was predicted at 58 wt.% of PA. The initial enhancement of the PLA rheological behaviour through the environmentally friendly reactive extrusion process yielded a finer and more homogeneous microstructure and hence enhanced the mechanical properties of the bio-blends at much lower PA contents. The brittle-to-ductile transition could be achieved with only 10 wt.% and co-continuity was observed already at 44 wt.% of PA. Results indicate the significant potential of modifying PLA flow behaviour as a promising green manufacturing method toward expanding PLA-based bio-blends applications.Peer ReviewedPostprint (published version

PLA/PA bio-blends: induced morphology by extrusion

The effect of processing conditions on the final morphology of Poly(Lactic Acid) (PLA) with bio-based Polyamide 10.10 (PA) 70/30 blends is analyzed in this paper. Two types of PLA were used: Commercial (neat PLA) and a rheologically modified PLA (PLAREx), with higher melt elasticity produced by reactive extrusion. To evaluate the ability of in situ micro-fibrillation (µf) of PA phase during blend compounding by twin-screw extrusion, two processing parameters were varied: (i) Screw speed rotation (rpm); and (ii) take-up velocity, to induce a hot stretching with different Draw Ratios (DR). The potential ability of PA-µf in both bio-blends was evaluated by the viscosity (p) and elasticity (k’) ratios determined from the rheological tests of pristine polymers. When PLAREx was used, the requirements for PA-µf was fulfilled in the shear rate range observed at the extrusion die. Scanning electron microscopy (SEM) observations revealed that, unlike neat PLA, PLAREx promoted PA-µf without hot stretching and the aspect ratio increased as DR increased. For neat PLA-based blends, PA-µf was promoted during the hot stretching stage. DMTA analysis revealed that the use of PLAREx PLAREx resulted in a better mechanical performance in the rubbery region (T > Tg PLA-phase) due to the PA-µf morphology obtained.Peer ReviewedPostprint (published version

Development of virtual environments using technological tools and resources to achieve meaningful Teaching-learning process for Foreign Languages

The effect of the unpredictable pandemic due COVID-19 caused that face-to-face classes stop in many academic institutions around the world, including El Salvador. As a result of that unexpected situation, the necessity of using technology when teaching appeared. But, how can virtual environments be prepared to teach? It is in that way that in this academic paper it is discussed the impact of the pandemic on the education, especially in El Salvador and how the University of El Salvador face it. In addition to that, as an answer to the need of changing to virtuality, it presents a compilation of theoretical model, such as Leflore’s theory presentations, to fundament virtual environments giving them the capacity to mediate the relationship between teachers, students and content achieving harmony in virtuality. Also, it describes educational applications and tools for the teaching of a foreign language, and design of didactic material in order to create the best conditions for teachers and students when using virtual spaces. The most important Learning Management Systems, virtual tools, and theories were analyzed and describe so the reader can find useful resources to achieve a meaningful teaching-learning process for foreign languages when using virtual environments

Cooperation in the Campo de Gibraltar after Brexit. New framework for frontier workers

Brexit has directly impacted Spain’s relationship with the UK due to the Gibraltar issue. The British withdrawal from the EU has forced the redefinition of the European statute of Gibraltar, and its relations with Spain and the European Union, in institutional, legal and economic terms. In this context, novel mechanisms have also been devised to regulate the treatment of cross-border cooperation with Gibraltar, which has had intermittent phases in its evolution over time. Within the framework of the British exit process, a new model has been agreed in successive EU-UK agreements that combine Hard Law (Primary EU Law) with Soft Law (Memoranda of Understanding–MOU). This regulation has required a specific prior BritishSpanish negotiation. We will especially highlight the UK-EU Withdrawal Treaty of 2019, which has formed an authentic system of crossborder cooperation involving the UK, the EU, Gibraltar and Spain, through a series of Spanish-British bilateral Memoranda interconnected with the Protocol on Gibraltar of the Treaty, which in turn refers to the Tax Treaty. It is a new system of concrete cooperation on the rights of citizens and border workers, among other matter

Social support and mental health in maternity: Effects of the COVID-19 pandemic

[EN] Background: Motherhood involves a process of adaptation and the perception of social support influences mental health, breastfeeding or newborn care among others. The COVID-19 pandemic has generated a distancing from family, friends and health professionals. Methods: Quantitative, descriptive, cross-sectional study. The present study aims to describe and analyze the social support and mental health of mothers during this period. Methods: The sample were 179 women with children older than 6 months. The questionnaires used were the DUKE-UNC-11 and GHQ-12. Data analysis was carried out with Spearman's Rho and Mann Whitney U test. Results: 75.8% of the sample perceived normal social support during the pandemic. Within the dimensions of social support, women reported perceiving satisfactory confidential support, while affective support was perceived as low. Correlational analysis reported a significant relationship between mental health, confidential support and affective support. Group comparison noted greater confidential support in primiparous. Conclusions: The sample is sensitive to changes originated by COVID-19 constraints influencing perceived social support and mental health. Affective and confidential support as well as the involvement of health professionals and the environment are fundamental for mental health during the first year of maternity. Relevance to clinical practice: Mothers' mental health is sensitive and vulnerable to social changes, in this case, those that occurred as a consequence of the COVID-19 outbreak.S