Enfermedades Respiratorias crónicas:Asma

Los cuatro tipos principales de enfermedades no transmisibles son las enfermedades cardiovasculares (como ataques cardíacos y accidentes cerebrovasculares), el cáncer, la diabetes, las enfermedades respiratorias crónicas como: la enfermedad pulmonar obstructiva crónica (EPOC) y el asma. El asma es una enfermedad que se caracteriza por una inflamación de las vías aéreas, que determina un estado de hiperreactividad ante estímulos diversos, y se manifiesta por cuadros clínicos periódicos de obstrucción respiratoria, la cual es reversible de forma espontánea o por la acción farmacológica. Es poco frecuente en las comunidades rurales y los países no industrializados; sin embargo su frecuencia aumenta con el nivel de urbanización e industrialización. Es más frecuente en la infancia decreciendo en la adolescencia e incrementándose de nuevo su frecuencia en los adultos jóvenes. El objetivo de la investigación fue analizar las características epidemiológicas del asma en la población. El tipo de estudio fue documental basado en la consulta de documentos (libros, revistas, internet, etc.) con el propósito de analizar de forma descriptiva y exploratoria un tópico en particular. Las conclusiones del estudio fueron: Característicamente el asma se presenta en forma crónica o recurrente, sus síntomas principales son tos, sibilancias, disnea y sensación de opresión torácica, por la constricción reversible o parcialmente reversible de las vías aéreas. Un ataque de asma puede ocurrir cuando se expone la persona a factores desencadenantes. Los Factores desencadenantes del asma son: el Humo del Tabaco, Ácaros del Polvo, Contaminación Atmosférica, Contaminantes del aire como el Ozono a nivel del suelo, dióxido de sulfuro (SO2): materia de partícula, Óxido de nitrógeno (NOx), Alérgenos de Cucarachas, Mascotas, y Moho. El diagnóstico se establece básicamente por la historia clínica y se confirma mediante las Pruebas de función pulmonar (PFP) y pruebas de laboratorio como Pruebas de Alergia, Gases en Sangre, Hemograma, Panel Metabólico Completo, Teofilina, Cultivo esputo y Citología de esputo

De la alfabetización mediática a la alfabetización ciberperiodística : un estudio de caso : olimpiadas para jóvenes ciberperiodistas de México

El presente artículo reflexiona sobre la importancia de la alfabetización ciberperiodística, concebida como una ampliación de la denominada “alfabetización digital mediática”. En este sentido, el texto incide en la importancia de incluir la formación en cibeperiodismo en las universidades que actualmente ofrecen estudios vinculados con la comunicación. El concepto de “alfabetización digital mediática” responde a un planteamiento formativo dotado de una doble dimensión: La formación instrumental, por un lado. Y lo humanista o cultural, por otro. En la mixtura de ambas necesidades y en su correcta inclusión curricular, se sitúa el inicio del verdadero camino a iniciar en el terreno de la enseñanza del ciberperiodismo. El artículo está basado en el análisis de los resultados y conclusiones derivadas del desarrollo de las I, II, y III “Olimpiadas para Jóvenes Periodistas de República Dominicana”; y de la “I Olimpiada Juvenil de Ciberperiodismo” de Monterrey (México)

Understanding the contribution of individual amino acid residues in the binding of psychoactive substances to monoamine transporters

© 2020 American Chemical Society. This document is the Accepted Manuscript version of a Published Work that appeared in final form in ACS Omega, Vol 5, Iss 28, p.17223–17231, after peer review and technical editing by the publisher. To access the final edited and published work see https://doi.org/10.1021/acsomega.0c01370.The development of point-of-care detection methodologies for biologically relevant analytes that can facilitate rapid and appropriate treatment is at the forefront of current research efforts and interests. Among the various approaches, those exploiting host–guest chemistries where the optoelectronic signals of the chemical sensor can be modulated upon interaction with the target analyte are of particular interest. In aiding their rational development, judicious selection of peripheral functional groups anchored to core motifs with desired properties is critical. Herein, we report an in-depth investigation of the binding of three psychoactive substances, MDAI, mexedrone, and phenibut, to receptors of the monoamine transporters for dopamine, norepinephrine, and serotonin, particularly focusing on the role of individual amino acid residues. We first evaluated the conformational flexibility of the ligands by comparing their experimentally determined crystal structure geometries to those optimized by means of quantum as well as molecular mechanics, observing significant changes in the case of phenibut. Molecular docking studies were employed to identify preferential binding sites by means of calculated docking scores. In all cases, irrespective of the monoamine transporter, psychoactive substances exhibited preferred interaction with the S1 or central site of the proteins, in line with previous studies. However, we observed that experimental trends for their relative potency on the three transporters were only reproduced in the case of mexedrone. Subsequently, to further understand these findings and to pave the way for the rational development of superior chemical sensors for these substances, we computed the individual contributions of each nearest neighbor amino acid residue to the binding to the target analytes. Interestingly, these results are now in agreement with those experimental potency trends. In addition, these observations were in all cases associated with key intermolecular interactions with neighboring residues, such as tyrosine and aspartic acid, in the binding of the ligands to the monoamine transporter for dopamine. As a result, we believe this work will be of interest to those engaged in the rational development of chemical sensors for small molecule analytes as well as to those interested in the use of computational approaches to further understand protein–ligand interactions.Peer reviewe

Fluorine Directed Two-Dimensional Cruciform π−π Stacking in Diketopyrrolopyrroles

This is the Accepted Manuscript Version of the following article: Jesus Calvo-Castro, Graeme Morris, Alan R. Kennedy, and Callum J. McHugh, “Fluorine Directed Two-Dimensional Cruciform π–π Stacking in Diketopyrrolopyrroles”, Crystal Growth and Design, Vol. 16 (9): 5385–5393, July 2016. Copyright © 2016 American Chemical Society.Enhanced bulk dimensionality in organic materials employed in optoelectronic devices is desirable and can overcome fabrication issues related to structural defects and grain boundaries. Herein, we report a novel fluorinated diketopyrrolopyrrole single crystal structure, which displays a unique, mutually orthogonal, 2-dimensional cruciform π−π stacking arrangement. The crystal structure is characterized by an unusually large number of nearest neighbor dimer pairs which contribute to a greater thermal integrity than structurally analogous equivalents. Binding energies and charge transfer integrals were computed for all of the crystal extracted dimer pairs by means of the M06-2X density functional at the 6- 311G(d) level. Although weak, a number of intermolecular interactions involving organic fluorine (C−F---H, πF---π, and C−F---πF) were identified to influence the supramolecular assembly of these dimer pairs. Charge transfer integrals for the two π−π stacking crystal dimers were determined using the energy splitting in dimer method. Ambipolar charge transport favoring electron transfer approaching that of rubrene is predicted in both of these π−π stacks, with a greater magnitude of coupling observed from those dimers perpetuating along the crystallographic a-axis. Charge transport behavior in the single crystal is greatly influenced by selective fluorination of the N-benzyl substituents and is consistent with the crystal extracted π−π stacking dimer geometries and their overall influence on wave function overlap. The reported structure is an interesting electron transport material that could be exploited, particularly in thin film based optoelectronic devices, where high bulk dimensionality is required.Peer reviewedFinal Accepted Versio

Effects of fluorine substitution on the intermolecular interactions, energetics and packing behaviour of N-benzyl substituted diketopyrrolopyrroles

This document is the Accepted Manuscript version of a Published Work that appeared in final form in Crystal Growth and Design, after peer review and technical editing by the publisher. To access the final edited and published work see doi: 10.1021/acs.cgd.6b00157.Rationalizing the effects of molecular substitution in π-conjugated organic materials arising from well-defined intermolecular interactions, which can influence the formation of predefined packing motifs and control the emergence of π–π stacking represents a current challenge in supramolecular design. Significant effort is potentially required to manage the impact on solid state packing behavior in materials that have been molecularly tuned to carry out specific photophysical and electrochemical functions. In this regard, fluorine substitution in π-conjugated systems has seen a recent surge of interest, primarily aimed toward the development of materials with enhanced optical and optoelectronic behavior. In light of this interest, in the following study, we report the synthesis and single crystal structures from a series of four novel and structurally related, symmetric, fluorinated N-benzyl substituted diketopyrrolopyrroles (DPPs). Two of the investigated series exhibit slipped cofacial π–π dimer pairs, which are consistent with those reported by us previously in halogenated DPPs. Significantly, this characteristic stacking motif of N-benzyl substituted DPPs can be carefully modified via the replacement of hydrogen atoms with trifluoromethyl and isosteric fluorine–hydrogen substituents. In the case of trifluoromethyl substitution, we identify a previously unobserved packing motif exhibiting a framework of well-defined channels propagating along the length of the crystallographic c-axis. In each of the reported systems, all of the nearest neighbor dimer pairs have been identified and their intermolecular interaction energies computed by means of the M06-2X density functional at the 6-311G(d) level. Through a detailed theoretical analysis involving the determination of cropped dimer energetics, organic fluorine is shown to play an active role in the stabilization of the crystal extracted dimer pairs through a number of additive and weak C–F---H, C–F---πF, and C–F---π intermolecular contacts. Contrary to recent reports, we demonstrate that substitution of hydrogen by fluorine can also lead to dramatic changes in solid state packing behavior as a consequence of these weak interactions. Given the importance of organic fluorine substitution in the construction of π-conjugated materials for optoelectronic materials, we feel that this work should be of interest to the wider community involved in supramolecular design of organic conjugated systems, and in particular to those investigating organic fluorine as well as diketopyrrolopyrrole containing architecturesPeer reviewedFinal Accepted Versio

Impact of systematic structural variation on the energetics of π−π stacking interactions and associated computed charge transfer integrals of crystalline diketopyrrolopyrroles

This document is the Accepted Manuscript version of a Published Work that appeared in final form in Crystal Growth & Design, copyright © 2014 American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see DOI: https://doi.org/10.1021/cg5010165, or ACS Articles on Request http://pubs.acs.org/page/policy/articlesonrequest/index.html/Control over solid state structure is critical for effective performance in optoelectronic devices bearing π-conjugated charge mediating organic materials. A series of five structurally related N-benzyl-substituted diketopyrrolopyrroles (DPPs) differing ... Novel crystal structures demonstrating long molecular axis, slipped, π−π cofacial stacking motifs and associated semiconductor bands in a series of N-benzylated diketopyrrolopyrroles are reported. Through variation of just 2 atoms from 60, clear crystal structure/(computed) charge transport activity interdependency is observed, with two structures exhibiting hole transport integrals comparable to Rubrene, a highly effective positive charge carrying, organic, crystalline materialPeer reviewedFinal Accepted Versio

Case study: Lifecycle Assessment and CBios Emission Factor for biodiesel production with variation of the biomass and eligibility criteria

The Brazilian National Biofuels Policy (RenovaBio) has as its main purpose to promote the growth of the biofuels chain in Brazil, from more efficient and sustainable production models, culminating in the reduction of greenhouse gas (GHG) emissions, as well as contributing to the fulfillment of the commitments assumed by the country at COP-21. RenovaCalc is a tool from RenovaBio that is capable of analyzing lifecycle inventory data of background processes, added to the technical parameters of agricultural and industrial production that is informed by the biofuel producer. The final product is given through an Energy-Environmental Efficiency Grade (NEEA). In this context, NEEA, together with raw material eligibility values, will serve as the basis for the calculation of decarbonization credits (CBios). Given this context, the present study sought to investigate three scenarios: S1: excluded agricultural phase; S2: 100% eligible soy combined with the use of beef tallow, and S3: production of biodiesel with 100% soybean oil. The study compared two biodiesel producing national industries to NEEA certified by the Brazilian National Office of Petroleum, Natural Gas and Biofuels (ANP). It can be concluded that NEEA does not have a direct influence on the quantity of CBios to be traded, that is, the highest ratio is given from the eligibility (%) of the raw material chosen for the production of the fuel. Thus, scenario 2, which relied on the use of waste, proved to be 10 times more profitable compared to the other scenarios, in both analyses, due to its high eligibility. However, in terms of NEEA, it was noted that the exclusion of the agricultural phase (scenario 1) was the one that was most efficient in terms of gCO2 eq./MJ. It is relevant to emphasize the importance of proper handling and practices that guarantee the traceability of the grain so that the eligibility indexes are optimized

Unemployment equilibria and input prices: theory and evidence from the United States

This paper develops an efficiency-wage model where input prices affect the equilibrium rate of unemployment. We show that a simple framework based on only two prices (the real price of oil and the real rate of interest) is able to explain the main post-war movements in the rate of U.S. joblessness. The equations do well in forecasting unemployment many years out-of-sample, and provide evidence that the oil-price spike associated with Iraq’s invasion of Kuwait appears to be a component of the “mystery” recession which followed

Intermolecular interactions and energetics in the crystalline π–π stacks and associated model dimer systems of asymmetric halogenated diketopyrrolopyrroles

This document is the Accepted Manuscript version of a Published Work that appeared in final form in Crystal Growth & Design, © 2016 American Chemical Society, after peer review and technical editing by the publisher. To access the final edited and published work see DOI: 10.1021/acs.cgd.5b01656/Four novel structurally analogous asymmetric, halogenated N-benzyl substituted diketopyrrolopyrroles (DPP) have been synthesized, and their crystal structures obtained. All four crystal structures exhibit π–π stacks with very small displacements along their short molecular axes, which based upon our previous studies involving symmetrical DPPs is a characteristic of N-benzyl substitution. Intermolecular interaction energies were computed for extracted crystal π–π dimer pairs by means of M06-2X density functional at the 6-311G(d) level to investigate the most energetically favored position of the halogen atoms in FBDPP and ClBDPP structures. In addition, effective stabilization energies arising from both benzyl and halogen substitution in these derivatives and in BrBDPP and IBDPP π–π dimer pairs were determined in order to probe the impact of these groups on the resulting dimer stability. Effects of the intermonomer displacements along the long molecular axis, which have been shown by us previously to significantly influence wavefunction overlap and effective electronic coupling, were investigated in detail using aligned and anti-aligned model systems of ClDPP and BrDPP. The predictions of these model systems are remarkably consistent with the observed displacements in their crystal derived π–π dimer pair equivalents, offering insight into the effective role of intermolecular contacts in crystal structures involving this molecular motif, particularly with a view toward crystal engineering in these systems. As a result, we believe that this study should be of significant interest to the growing DPP based materials community and in general to those investigating the detailed manner by which substituents can be employed in the supramolecular design of crystalline molecular architectures.Peer reviewedFinal Accepted Versio

Twist and shout: a surprising synergy between aryl and N-substituents defines the computed charge transport properties in a series of crystalline diketopyrrolopyrroles

This is the Accepted Manuscript version of an article accepted for publication in CyrstEngComm. Under embargo. Embargo end date: 22 November 2017. Jesus Calvo-Castrp, Sebastian Macza, Connor Thomson, Graeme Morris, Alan R. Kennedy and Callum J. McHugh, ‘Twist and shout: a surprising synergy between aryl and N-substituents defines the computed charge transport properties in a series of crystalline diketopyrrolopyrroles’, CrysEngComm, Vol 18(48): 9382-9390, first published online 22 November 2016, available at doi: 10.1039/C6CE02261HThe influence of systematic variation of aryl and N-substitution on predicted charge transport behaviour in a series of crystalline diketopyrrolopyrroles is evaluated. A correct combination of substituents is revealed to maximise those properties which dictate device performance in organic single crystals based upon this structural motif. For electron transport, furan and N-alkyl substitution emerge as optimal molecular design strategies, whilst phenyl structures bearing N-benzyl substituents are shown to offer the most significant promise as highly sought after crystalline hole transport materials.Peer reviewedFinal Accepted Versio