Vibrational Characterization of Active Drug to the Treatment of Chagas Disease, Benznidazole by Using Force Fields and Internal Coordinates

Two experimental structures of benznidazole active drug used to the treatment of Chagas disease have been structurally characterized and its vibrational spectra completely assigned combining B3LYP/6-311++G** calculations with the experimental FT-IR and FT-Raman spectra and the SQMFF methodology. The most stable conformer of benznidazole found in the study of the potential energy surface is in agreement with that experimentally observed by X-ray diffraction at room temperature while the other one was observed with the heating up to 195 ºC. Both differs in the positions of CH2 groups of acetamide fragment. Their structural properties in gas phase and ethanol solution were computed by using natural bond orbital (NBO), atoms in molecules (AIM), Merz-Kollman (MK) charges, molecular electrostatic potentials (MEP) and frontier orbitals calculations by using the hybrid B3LYP method and the 6-31G* and 6-311++G** basis sets. Additional WB97XD/6-311++G** calculations show that the energy values optimized for the most stable species in both media present lower values than the obtained with the B3LYP/6-31G* method. The vibrational assignments for those two conformers in both media were obtained from their corresponding harmonic force fields together with the scaled force constants

Controlador difuso para problemas de navegación en presencia de obstáculos fijos

En esta comunicación se describe un sistema de control difuso para aplicaciones de navegación de robots móviles autónomos en presencia de obstáculos fijos. Las herramientas de CAD del entorno Xfuzzy 3, desarrollado en el IMSE, han facilitado el diseño del controlador. En la comunicación se procede a la verificación del controlador diseñado operando en un lazo cerrado con el modelo del robot móvil autónomo eléctrico Romeo 4R, diseñado y construido en la Escuela Superior de Ingenieros de la Universidad de Sevilla. Las simulaciones realizadas demuestran la eficiencia del controlador desarrollado.Comisión Interministerial de Ciencia y Tecnología TEC2005-04359/MICJunta de Andalucía DPI2005-0229

Un modelo de redes sociales para la deserción

Los miembros de las organizaciones armadas ilegales revelan su valor deserción en respuesta a los incentivos que establece el gobierno. Una vez un agente de una organizacion armada decide desertar, dependiendo del tipo de estructura, el contagio se pondrá en marcha, y el proceso de destrucción de la red local ocurrirá más o menos rápido. A través de un juego entre miembros de la organización ilegal y el gobierno, con los primeros como nodos de una red, mostramos que la velocidad del proceso de deserción depende de la estructura de la red y de los valores de deserción de sus miembro

Theoretical Investigation on Monomer and Dimers of Inhibitor of Cytochrome P450 Enzymes: 1-Aminobenzotriazole

In this research, structures and properties of monomer and two dimers (1 and 2) of inhibitor of cytochrome P450 enzymes, 1-Aminobenzotriazole (ABT) have been studied by using functional hybrid B3LYP/6-311++G** calculations. The very good correlations observed between theoretical and experimental 1H-, 13C-NMR, FT-IR and FT-Raman spectra suggest that C-H···N interactions of dimeric species should be expected in the solid phase, as was observed in the experimental crystalline structure of a quinolin benzotriazole derivative. NBO and AIM calculations suggest that dimer 2 with inverted positions of its monomers could be present in the solid phase because it evidence higher stabilities in both media. On the other hand, frontier orbitals studies support a higher reactivity of dimer 2 of ABT higher than the monomer and dimer 1, for which, the presence of dimer 2 containing N-NH2 groups in ABT could justify the biological activities observed for this species with gap values between 4.5933 and 4.8164 eV different from antiviral agents containing the C-NH2 moiety, as amantadine and chloroquine whose gap values are around 4.3012-4.1116 eV. Finally, the presence of bands of monomer and of both dimers are predicted in the vibrational spectra and, hence, its completes assignments have been performed. The scaled force constants for the three studied species are also reported

High temperature internal friction in a Ti–46Al–1Mo–0.2Si intermetallic, comparison with creep behaviour

Advanced gamma-TiAl based intermetallics Mo-bearing have been developed to obtain the fine-grained microstructure required for superplastic deformation to be used during further processing. In the present work we have studied an alloy of Ti-46.8Al-1Mo-0.2Si (at%) with two different microstructures, ascast material with a coarse grain size above 300 mu m, and the hot extruded material exhibiting a grain size smaller than 20 mu m. We have used a mechanical spectrometer especially developed for high temperature internal friction measurements to study the defect mobility processes taking place at high temperature. The internal friction spectra at different frequencies has been studied and analyzed up to 1360 K in order to characterize the relaxation processes appearing in this temperature range. A relaxation peak, with a maximum in between 900 K and 1080 K, depending on the oscillating frequency, has been attributed to Ti-atoms diffusion by the stress-induced reorientation of Al-V-Ti-Al elastic dipoles. The high temperature background in both microstructural states, as-cast and extruded, has been analyzed, measuring the apparent activation parameters, in particular the apparent energies of E-cast(IF) = 4.4 +/- 0.05 eV and E-ext(IF) = 4.75 +/- 0.05 eV respectively. These results have been compared to those obtained on the same materials by creep deformation. We may conclude that the activation parameters obtained by internal friction analysis, are consistent with the ones measured by creep. Furthermore, the analysis of the high temperature background allows establish the difference on creep resistance for both microstructural states. (c) 2015 Acta Materialia Inc. Published by Elsevier Ltd.This work was supported by the Spanish MICINN project CONSOLIDER-INGENIO 2010 CSD2009-00013, as well as by the Consolidated Research Group IT-10-310 from the Education Department and the project ETORTEK ACTIMAT from the Industry Department of the Basque Governmen

Clinical correlates of tuberculosis co-infection in HIV-infected children hospitalized in Peru

SummaryIntroductionIn developing countries, tuberculosis (TB) is responsible for almost 250000 deaths among children yearly. Active TB in children with human immunodeficiency virus (HIV) infection is difficult to diagnose and progresses rapidly to death. The aim of this preliminary study was to investigate the prevalence and clinical correlates of TB-related illness among HIV-infected children admitted to an infectious diseases ward in Peru, a country where TB is highly endemic.MethodForty-seven HIV-infected children admitted for a suspected infectious process in a Peruvian hospital were investigated for evidence of clinical tuberculosis by auramine stain, culture, and polymerase chain reaction (PCR) of clinical specimens.ResultsEight children (17%) had evidence of tuberculosis, including five with positive cultures and three with positive PCR tests only. Weight loss was the only feature associated with a positive test for tuberculosis. Radiological changes were very common in both TB-positive and TB-negative groups and these changes were not useful to identify TB-positive cases.ConclusionsWeight loss may be used to identify high-risk HIV positive children who require more aggressive evaluation for tuberculosis. Radiological changes were common in both TB-positive and TB-negative groups

Embedded Sensors For The Monitoring Of Durability

Embedded Sensors For The Monitoring Of Durabilit

O trabalho excessivo ou vício do trabalho: o vício do trabalho em uma empresa colombiana. Estudo piloto mediante a aplicação de prova DUWAS

This paper examines the workaholism phenomenon in different work situations in Colombian company. Workaholism was defined as the individual’s steady and considerable allocation of time to work, which is not derived from external necessities (1). The research studies about workaholics and workaholism have been increasing a lot in the last years (2). Workaholism is an addiction that actually is affecting a lot of people around the world and has serious consequences in personal life, in the community and also in economy. Some of these researches are directed to explore ways to diagnose when a person is workaholic and when this situation may affect the performanceof the individual in work, daily life activities and especially in psychosocial area. Objective: this pilot study contributes to identify if Colombian workers present the main characteristicsof workaholism and if the job they perform is related to the presence of the characteristics of this addiction. Materials and method: for this pilot study used the Dutch Work Addiction Scale(DUWAS), this test suggests when a person has work addiction, trough the evaluation of two main components working excessively and working compulsively. Results: the study find differences for the two groups: the 67% of the AE group are over the average while only the 33% of the members of the O group are over it. Conclusions: these percentages show that the combinations of the components of workaholism are more evident in the population belonging to the administrative/executive jobs group, giving evidence that workaholism is presented in greater proportion in the population performance management positions.El objetivo de este estudio es examinar el fenómeno de adicción al trabajo en diferentes situaciones laborales en empresas de Colombia. La adicción al trabajo se definió como la asignación constante y considerable de tiempo para trabajar por parte de la persona, que no se deriva de necesidades externas (1). Las investigaciones que se realizan sobre la adicción al trabajo y los adictos al trabajo se han incrementado sustancialmente en los últimos años (2). La adicción al trabajo está afectando a una gran cantidad de personas en todo el mundo y tiene graves consecuencias en la vida personal, comunitaria y económica. Algunas de estas investigaciones están dirigidas a explorar maneras de diagnosticar cuándo una persona es adicta al trabajo y cuándo esta situación puede afectar el rendimiento del individuo en el trabajo, la vida diaria y especialmente el área psicosocial del individuo. Objetivo: este estudio piloto contribuye a identificar si los trabajadores colombianos presentan las principales características de la adicción al trabajo y si el trabajo que realizan está relacionado con la presencia de las características de esta adicción. Materiales y métodos: paraeste estudio piloto se utilizó la Escala Holandesa de Adicción al Trabajo (DUWAS). Esta prueba sugiere que una persona tiene adicción al trabajo por medio de la evaluación de dos componentes principales: el trabajo excesivo y el trabajo compulsivo. Resultados: encontramos diferencias entre los dos grupos en los componentes evaluados; 67% del grupo AE está por encima del promedio, mientras 33% de los miembros del grupo O está por debajo del mismo. Conclusiones: estos porcentajes indican que la combinación de los componentes de la adicción al trabajo son más evidentes en la población perteneciente a los órganos de administración o grupo de puestos ejecutivos, evidenciando que la adicción al trabajo se presenta en mayor proporción en los cargos directivos.O objetivo deste estudo é examinar o fenômeno do vício do trabalho em diferentes situações laborais em empresas da Colômbia. O vício do trabalho se definiu como a atribuição constante e considerável de tempo para trabalhar por parte da pessoa, que não se deriva de necessidades externas. (1). As pesquisas que se realizam sobre o vício do trabalho e os viciados do trabalho têm incrementado substancialmente nos últimos anos (2). O vício do trabalho está afetando a uma grande quantidade de pessoas no mundo todo e tem graves consequências na vida pessoal, comunitária e econômica.Algumas destas pesquisas estão dirigidas a explorar formas de diagnosticar quando uma pessoa é viciada do trabalho e quando esta situação pode afetar Oe rendimento do indivíduo no trabalho, a vida diária e especialmente a área psicossocial do indivíduo. Objetivo:este estudo piloto contribui a identificar se os trabalhadores colombianos apresentam as principais características do vício do trabalho e se o trabalho que realizam está relacionado com a presencia das características deste vício. Materiais e métodos: para este estudo piloto utilizou-se a Escala Holandesa de Vício do Trabalho (DUWAS). Esta prova sugere que uma pessoa tem vício do trabalho por meio da avaliação de dois componentes principais: o trabalho excessivo e o trabalho compulsivo. Resultados: encontramos diferenças entre dois grupos nos componentes avaliados; 67% do grupo AE está por cima da meia, enquanto 33% dos membros do grupo O, está por baixo do mesmo. Conclusões: estas porcentagens indicam que a combinação dos componentes do vício ao trabalho são mais evidentes na população pertencente aos órgãos de administração ou grupo de cargos executivos, dando evidencia de que o vício do trabalho se apresenta em maior proporção nos cargos diretivos