Electric Field Gradient in Chiral and Tetrahedral Molecules within High-Order LRESC Formalism.

In this work, we present the electric field gradient (EFG) given by the linear response elimination of the small component (LRESC) scheme up to the 1/c4 order (c is the speed of light in vacuum) in CHFClX (X = Br, I, At) chiral molecules, together with CHF2Br and CH2FX (X = Br, I, At) tetrahedral systems. The former could be good candidates for further parity violation studies, especially when heavy atoms are surrounding. In this context, the LRESC scheme demonstrates effective applicability to large tetrahedral and chiral molecules that incorporate heavy elements, with relativistic effects playing a crucial role. The LRESC results of EFG exhibit an excellent agreement with those calculated at the four-component level, giving differences of only hundredths order in a.u. (atomic units) for the bromine nucleus and less than 0.1 a.u. for the iodine nucleus. Regarding the other nuclei, for the chiral molecules, there is a heavy atom effect on the light atom (HALA) for chlorine and fluorine atoms as the substituent halogen atom becomes heavier. Furthermore, the electronic part of the EFG for the central carbon and the fluorine nuclei presents an important dependence with the environment in the molecules under study. With accurate calculations of the EFG and tabulated nuclear quadrupole moment, the nuclear quadrupole coupling constant is obtained within the LRESC scheme, including for the first time correlation effects on the spin-dependent corrections with this methodology, providing results close to the experimental ones for Cl, Br, and I atoms. At the Hartree-Fock level, the differences are around 6% for Br and I nuclei, and at the density functional theory level with the LDA and PBE0 functionals, the differences are no more than 2%.

Long-term outcomes for pediatric heart transplant recipients transitioning to adult care teams.

BACKGROUND: There are limited data evaluating the success of a structured transition plan specifically for pediatric heart transplant (HT) recipients following their transfer of care to an adult specialist. We sought to identify risk factors for poor adherence, graft failure, and mortality following the transfer of care to adult HT care teams. METHODS: We retrospectively reviewed all patients who underwent transition from the pediatric to adult HT program at our center between January 2011 and June 2021. Demographic characteristics, comorbid conditions, and psychosocial history were collected at the time of HT, the time of transition, and the most recent follow-up. Adverse events including mortality, graft rejection, infection, and renal function were also captured before and after the transition. RESULTS: Seventy-two patients were identified (54.1% male, 54.2% Caucasian). Mean age at the time of transition was 23 years after a median of 11.6 years in the pediatric program. The use of calcineurin inhibitors was associated with reduced mortality (HR .04, 95% CI .0-.6, p = .015), while prior psychiatric hospitalization (HR 45.3, 95% CI, 6.144-333.9, p = .0001) was associated with increased mortality following transition. Medication nonadherence and young age at the time of transition were markers for high-risk individuals prior to the transition of care. CONCLUSIONS: Transition of HT recipients from a pediatric program to an adult program occurs during a vulnerable time of emerging adulthood, and we have identified risk factors for mortality following transition. Development of a formalized transition plan with a large multidisciplinary team with focused attention on high-risk patients, including those with psychiatric comorbidities, may favorably influence outcomes.

Integrating Microbial Fuel Cell and Hydroponic Technologies Using a Ceramic Membrane Separator to Develop an Energy-Water-Food Supply System.

In this study, a microbial fuel cell was integrated into a hydroponic system (MFC-Hyp) using a ceramic membrane as a separator. The MFC-Hyp is a passive system that allows the transport of nutrients from wastewater in the microbial fuel cell (MFC) to water in the hydroponic vessel (Hyp) through a ceramic membrane separator, with no external energy input. The performance of this system was examined using potato-process wastewater as a source of energy and nutrients (K, P, N) and garlic chives (Allium tuberosum) as a hydroponic plant. The results showed that based on dry weight, the leaves of Allium tuberosum grew 142% more in the MFC-Hyp than those of the plant in the Hyp without the MFC, in a 49-day run. The mass fluxes of K, P, and NO3--N from the MFC to the Hyp through the ceramic membrane were 4.18 ± 0.70, 3.78 ± 1.90, and 2.04 ± 0.98 µg s-1m-2, respectively. It was apparent that the diffusion of nutrients from wastewater in the MFC enhanced the plant growth in the Hyp. The MFC-Hyp in the presence of A. tuberosum produced the maximum power density of 130.2 ± 45.4 mW m-2. The findings of this study suggest that the MFC-Hyp system has great potential to be a "carbon-neutral" technology that could be transformed into an important part of a diversified worldwide energy-water-food supply system.

Coordination of Mercury(II) in Water Promoted over Hydrolysis in Solvated Clusters [Hg(H2O)1-6](aq)2+: Insights from Relativistic Effects and Free Energy Analysis.

Understanding the nature of the interaction between mercury(II) ions, Hg2+, and water molecules is crucial to describe the stability and chemical behavior of structures formed during solvation, as well as the conditions that favor the Hg2+ coordination or inducing water hydrolysis. In our study, we explored exhaustively the potential energy surface of Hg2+ with up to six water molecules. We analyzed electronic and Gibbs free energies, binding, and nuclear magnetic resonance parameters. We used the zeroth-order regular approximation Hamiltonian, including scalar and spin-orbit relativistic corrections for free energy calculations and geometry optimizations to explore the interplay between electron correlation and relativistic effects. We analyzed intermolecular interactions with energy decomposition analysis, quantum theory of atoms in molecules, and natural bond orbital. Additionally, we used the four-component Dirac Hamiltonian to compute solvent effect on the magnetic shielding and J-coupling constants. Our results revealed that the water hydrolysis by Hg2+ requires a minimum of three water molecules. We found that the interaction between Hg2+ and water molecules is an orbital interaction due to relativistic effects and the most stable structures are opened-shape clusters, reducing the number of oxygen-mercury contacts and maximizing the formation of hydrogen bonds among water molecules. In these types of clusters, Hg2+ promotes the water hydrolysis over coordination with oxygen atoms. However, when we considered the change associated with the transfer of a cluster from the ideal gas to a solvated system, our solvation free energy analysis revealed that closed-shape clusters are more favorable, maximizing the number of oxygen-mercury contacts and reducing the formation of hydrogen bonds among water molecules. This finding suggests that, under room conditions, the coordination of Hg2+ is more favorable than hydrolysis. Our results have significant implications for understanding Hg2+ behavior in water, helping to develop targeted strategies for mercury remediation and management, and contributing to advancements in the broader field of environmental chemistry.

Novel Catalyst Composites of Ni- and Co-Based Nanoparticles Supported on Inorganic Oxides for Fatty Acid Hydrogenations.

In the quest to develop nanometrically defined catalytic systems for applications in the catalytic valorization of agri-food wastes, small Ni-based nanoparticles supported on inorganic solid supports have been prepared by decomposition of organometallic precursors in refluxing ethanol under H2 atmosphere, in the presence of supports exhibiting insulating or semi-conductor properties, such as MgAl2O4 and TiO2, respectively. The efficiency of the as-prepared Ni-based nanocomposites has been evaluated towards the hydrogenation of unsaturated fatty acids under solvent-free conditions, with high selectivity regarding the hydrogenation of C=C bonds. The influence of the support on the catalytic performance of the prepared Ni-based nanocomposites is particularly highlighted.

High order relativistic corrections on the electric field gradient within the LRESC formalism.

In this work, we present relativistic corrections to the electric field gradient (EFG) given by the Linear Response Elimination of the Small Component (LRESC) scheme at 1/c2 order and including for the first time spin-dependent (SD) corrections at 1/c4 order. We show that these new terms improve the performance of LRESC as results with this methodology are very close to those calculated at the four-component Dirac-Hartree-Fock (4c-DHF) level. We assess the new corrections in BrY and AtY di-halogen (Y = F, Cl, Br, I, and At) and XZY bi-linear molecules (Z = Zn, Cd, and Hg; X, Y = F, Cl, Br, I, and At). At the 4c-DHF level, we analyze the contributions coming from the large and small components of the relativistic 4c wave function to the electronic part of EFG and compare them with the LRESC corrections to find their electronic origin. For the HgX2 (X = Cl, Br, and I) subset, when the SD correcting terms are included, LRESC calculations match very well with 4c-DHF ones and those from the literature, with differences less than 1% for molecules containing up to three heavy atoms. We show that LRESC gives accurate values of EFG, allowing the analysis of the electronic origin of relativistic effects in terms of well-known nonrelativistic operators.

The LRESC-Loc Model to Analyze Magnetic Shieldings with Localized Molecular Orbitals.

The leading electronic mechanisms of relativistic effects in the NMR magnetic shieldings of heavy-atom (HA) containing molecules are well described by the linear response with elimination of small components model (LRESC). We show here first results from a new version of the LRESC model written in terms of localized molecular orbitals (LMOs) which is coined as LRESC-Loc. Those LMOs resemble "chemist's orbitals", representing lone-pairs, atomic cores, and bonds. The whole set of relativistic effects are expressed in terms of non-ligand-dependent and ligand-dependent contributions. We show the electronic origin of trends and behavior of different mechanisms in molecular systems which contain heavy elements that belong to any of the IB to VIIA groups of the periodic table. The SO mechanism has a well-defined dependence with the LPs (LPσ and LPπ) when the HAs have them, but the non-SO mechanisms mostly depend on other LMOs. In addition we propose here that the SO mechanism can be used to characterize interactions involving LPs and the non-SO mechanisms to characterize covalent and close-shell interactions. All our main results are in accord with previous findings, though we are now able to analyze them in a different manner.

Riesgos a la Salud Mental de las Personas Cuidadoras durante la Pandemia por COVID-19 en México / Mental Health Risks of Caregivers during the COVID-19 Pandemic in Mexico

Resumen Diversos estudios han reportado que el cuidado informal de adultos mayores, personas con alguna enfermedad o discapacidad, e incluso el cuidado de menores de edad, tiene un impacto en la salud física y mental de las personas cuidadoras (PC). El objetivo del presente estudio fue identificar los riesgos a la salud mental de las PC, teniendo como referencia el concepto de "carga de cuidado" que alude a las demandas físicas, emocionales, sociales y/o económicas de las actividades de cuidado, y la tensión que estas producen. Los participantes respondieron a un tamizaje entre abril y diciembre de 2020, vía una plataforma electrónica, mismo que tuvo por objeto identificar y atender problemas de salud mental que pudieran presentarse o agravarse por la pandemia y las medidas de confinamiento adoptadas para mitigarla. Más de 51,000 personas reportaron ser PC de menores, adultos mayores y/o enfermos crónicos, lo que permitió identificar variaciones en la carga de cuidado considerando el impacto de distintos perfiles de cuidadores (según el tipo y número de personas dependientes). Las condiciones de salud mental evaluadas fueron estrés agudo, ansiedad generalizada, ansiedad por la salud y depresión. Los resultados confirman que las PC que cuidan más de un tipo de persona dependiente tienen mayores probabilidades de riesgo a desarrollar alguna de las condiciones de salud mental. Así mismo, quienes cuidaban alguna persona con enfermedad crónica fueron los más vulnerables, mientras que tener un menor de edad al cuidado actuó en alguna medida como un factor protector.

Abstract Several studies have reported that informal care of older adults, chronically ill, and children's, has an impact on physical and mental health of caregivers. The goal of this study was to identify mental health risks of caregivers, considering the concept of caregiver burden that points to the physical, emotional, social and/or economic demands of care activities, and the tension they produce. Participants answered a mental health screening (via an electronic platform) that intended to identify and attend mental health problems that could arise or be aggravated during the pandemic and confinement measures adopted to mitigate it. More than 51,000 people reported being caregivers of children, older people and/or chronically ill, which allows to identify variations in caregiver burden considering type and number of dependent people. The mental health conditions evaluated were acute stress, generalized anxiety, health anxiety, and depression. Results confirmed that caregivers who take care of more than one type of dependent are more likely to be at risk of developing any of the mental health conditions measured. Likewise, those who care for a chronically ill, were the most vulnerable and, to take care of children was at some extent a protective factor.

Screening Tool for Mental Health Problems During COVID-19 Pandemic: Psychometrics and Associations With Sex, Grieving, Contagion, and Seeking Psychological Care.

Background: The COVID-19 pandemic has created a public mental health crisis. Brief, valid electronic tools are required to evaluate mental health status, identify specific risk factors, and offer treatment when needed. Objective: To determine the construct validity, reliability, and measurement invariance of a brief screening tool for mental health symptoms by sex, loss of loved ones, personal COVID-19 status, and psychological care-seeking during the COVID-19 pandemic. Furthermore, the aim involved establishing a predictive pattern between the mental health variables. Method: A total sample of 27,320 Mexican participants, with a mean age of 32 years (SD = 12.24, range = 18-80), 67% women (n = 18,308), 23.10% with a loss of loved ones (n = 6,308), 18.3% with COVID-19 status (n = 5,005), and 18.40% seeking psychological care (n = 5,026), completed a questionnaire through a WebApp, containing socio-demographic data (sex, loss of loved ones, COVID-19 status, and psychological care-seeking) and the dimensions from the Posttraumatic Checklist, Depression-Generalized Anxiety Questionnaires, and Health Anxiety-Somatization scales. We used the confirmatory factor analysis (CFA: through maximum likelihood to continuous variable data, as an estimation method), the invariance measurement, and the structural equational modeling (SEM) to provide evidence of the construct validity of the scale and the valid path between variables. We analyzed the measurement invariance for each dimension by comparison groups to examine the extent to which the items showed comparable psychometric properties. Findings: The tool included eight dimensions: four posttraumatic stress symptoms -intrusion, avoidance, hyperactivation, and numbing, as well as depression, generalized anxiety, health anxiety, and somatization The tool's multidimensionality, was confirmed through the CFA and SEM. The participants' characteristics made it possible to describe the measurement invariance of scales because of the participants' attributes. Additionally, our findings indicated that women reported high generalized anxiety, hyperactivation, and depression. Those who lost loved ones reported elevated levels of intrusion and health anxiety symptoms. Participants who reported having COVID-19 presented with high levels of generalized anxiety symptoms. Those who sought psychological care reported high levels of generalized anxiety, intrusion, hyperactivation, and health anxiety symptoms. Our findings also show that intrusion was predicted by the avoidance dimension, while health anxiety was predicted by the intrusion dimension. Generalized anxiety was predicted by the health anxiety and hyperactivation dimensions, and hyperactivation was predicted by the depression one. Depression and somatization were predicted by the health anxiety dimension. Last, numbing was predicted by the depression and avoidance dimensions. Discussion and Outlook: Our findings indicate that it was possible to validate the factor structure of posttraumatic stress symptoms and their relationship with depression, anxiety, and somatization, describing the specific bias as a function of sociodemographic COVID-19-related variables. We also describe the predictive pattern between the mental health variables. These mental health problems were identified in the community and primary health care scenarios through the CFA and the SEM, considering the PCL, depression, generalized anxiety, health anxiety, and somatization scales adapted during the COVID-19 pandemic. Therefore, future studies should describe the diagnosis of mental health disorders, assessing the cut-off points in the tool to discriminate between the presence and absence of conditions and mental health cut-off points. Community and primary care screening will lead to effective early interventions to reduce the mental health risks associated with the current pandemic. Limitations: Future studies should follow up on the results of this study and assess consistency with diagnoses of mental health disorders and evaluate the effect of remote psychological help. Moreover, in the future, researchers should monitor the process and the time that has elapsed between the occurrence of traumatic events and the development of posttraumatic stress and other mental health risks through brief electronic measurement tools such as those used in this study.

O Impacto da COVID-19 no Diagnóstico de Doenças Cardíacas na América Latina Uma Subanálise do INCAPS COVID / The Impact of COVID-19 on Diagnosis of Heart Disease in Latin America an INCAPS COVID Sub-analysis

Resumo Fundamento A pandemia de COVID-19 interferiu na prestação de atendimento a doenças cardiovasculares na América Latina. No entanto, o efeito da pandemia nos volumes de procedimentos cardíacos diagnósticos ainda não foi quantificado. Objetivo Avaliar (1) o impacto de COVID-19 nos volumes de diagnóstico cardíaco na América Latina e (2) determinar sua relação com a incidência de casos de COVID-19 e as medidas de distanciamento social. Métodos A International Atomic Energy Agency realizou uma pesquisa mundial avaliando mudanças nos volumes diagnósticos cardíacos decorrentes da COVID-19. Foram obtidos os volumes diagnósticos cardíacos dos locais participantes para março e abril de 2020 e comparados com março de 2019. Foram coletados dados de distanciamento social a partir dos Relatórios de mobilidade da comunidade de Google e a incidência de COVID-19 por país a partir de Our World in Data. Resultados Foram realizadas pesquisas em 194 centros que realizam procedimentos diagnósticos cardíacos, em 19 países da América Latina. Em comparação com o mês de março de 2019, os volumes dos procedimentos diagnósticos cardíacos diminuíram 36% em março de 2020 e 82% em abril de 2020.As maiores reduções ocorreram em relação aos testes de estresse ecocardiográfico (91%), testes ergométricos de esteira (88%) e escore de cálcio por tomografia computadorizada (87%), com pequenas variações entre as sub-regiões da América Latina. As mudanças em padrões de distanciamento social (p < 0,001) estavam mais fortemente associadas com a redução do volume do que a incidência de COVID-19 (p = 0,003). Conclusões A COVID-19 foi associada a uma redução significativa de procedimentos diagnósticos cardíacos na América Latina, a qual foi mais relacionada ao distanciamento social do que ao aumento da incidência da COVID-19. São necessários melhor equilíbrio e timing de medidas de distanciamento social e planejamento para manter o acesso ao atendimento médico durante um surto pandêmico, especialmente em regiões com alta mortalidade cardiovascular.

Abstract Background The COVID-19 pandemic has disrupted the delivery of care for cardiovascular diseases in Latin America. However, the effect of the pandemic on the cardiac diagnostic procedure volumes has not been quantified. Objective To assess (1) the impact of COVID-19 on cardiac diagnostic volumes in Latin America and (2) determine its relationship with COVID-19 case incidence and social distancing measures. Methods The International Atomic Energy Agency conducted a worldwide survey assessing changes in cardiac diagnostic volumes resulting from COVID-19. Cardiac diagnostic volumes were obtained from participating sites for March and April 2020 and compared to March 2019. Social distancing data were collected from Google COVID-19 community mobility reports and COVID-19 incidence per country from the Our World in Data. Results Surveys were conducted in 194 centers performing cardiac diagnostic procedures, in 19 countries in Latin America. Procedure volumes decreased 36% from March 2019 to March 2020, and 82% from March 2019 to April 2020. The greatest decreases occurred in echocardiogram stress tests (91%), exercise treadmill tests (88%), and computed tomography calcium scores (87%), with slight variations between sub-regions of Latin America. Changes in social distancing patterns (p < 0.001) were more strongly associated with volume reduction than COVID-19 incidence (p = 0.003). Conclusions COVID-19 was associated with a significant reduction in cardiac diagnostic procedures in Latin America, which was more related to social distancing than to the COVID-19 incidence. Better balance and timing of social distancing measures and planning to maintain access to medical care is warranted during a pandemic surge, especially in regions with high cardiovascular mortality.

The Impact of COVID-19 on Diagnosis of Heart Disease in Latin America an INCAPS COVID Sub-analysis. / O Impacto da COVID-19 no Diagnóstico de Doenças Cardíacas na América Latina Uma Subanálise do INCAPS COVID.

BACKGROUND: The COVID-19 pandemic has disrupted the delivery of care for cardiovascular diseases in Latin America. However, the effect of the pandemic on the cardiac diagnostic procedure volumes has not been quantified. OBJECTIVE: To assess (1) the impact of COVID-19 on cardiac diagnostic volumes in Latin America and (2) determine its relationship with COVID-19 case incidence and social distancing measures. METHODS: The International Atomic Energy Agency conducted a worldwide survey assessing changes in cardiac diagnostic volumes resulting from COVID-19. Cardiac diagnostic volumes were obtained from participating sites for March and April 2020 and compared to March 2019. Social distancing data were collected from Google COVID-19 community mobility reports and COVID-19 incidence per country from the Our World in Data. RESULTS: Surveys were conducted in 194 centers performing cardiac diagnostic procedures, in 19 countries in Latin America. Procedure volumes decreased 36% from March 2019 to March 2020, and 82% from March 2019 to April 2020. The greatest decreases occurred in echocardiogram stress tests (91%), exercise treadmill tests (88%), and computed tomography calcium scores (87%), with slight variations between sub-regions of Latin America. Changes in social distancing patterns (p < 0.001) were more strongly associated with volume reduction than COVID-19 incidence (p = 0.003). CONCLUSIONS: COVID-19 was associated with a significant reduction in cardiac diagnostic procedures in Latin America, which was more related to social distancing than to the COVID-19 incidence. Better balance and timing of social distancing measures and planning to maintain access to medical care is warranted during a pandemic surge, especially in regions with high cardiovascular mortality.

FUNDAMENTO: A pandemia de COVID-19 interferiu na prestação de atendimento a doenças cardiovasculares na América Latina. No entanto, o efeito da pandemia nos volumes de procedimentos cardíacos diagnósticos ainda não foi quantificado. OBJETIVO: Avaliar (1) o impacto de COVID-19 nos volumes de diagnóstico cardíaco na América Latina e (2) determinar sua relação com a incidência de casos de COVID-19 e as medidas de distanciamento social. MÉTODOS: A International Atomic Energy Agency realizou uma pesquisa mundial avaliando mudanças nos volumes diagnósticos cardíacos decorrentes da COVID-19. Foram obtidos os volumes diagnósticos cardíacos dos locais participantes para março e abril de 2020 e comparados com março de 2019. Foram coletados dados de distanciamento social a partir dos Relatórios de mobilidade da comunidade de Google e a incidência de COVID-19 por país a partir de Our World in Data. RESULTADOS: Foram realizadas pesquisas em 194 centros que realizam procedimentos diagnósticos cardíacos, em 19 países da América Latina. Em comparação com o mês de março de 2019, os volumes dos procedimentos diagnósticos cardíacos diminuíram 36% em março de 2020 e 82% em abril de 2020.As maiores reduções ocorreram em relação aos testes de estresse ecocardiográfico (91%), testes ergométricos de esteira (88%) e escore de cálcio por tomografia computadorizada (87%), com pequenas variações entre as sub-regiões da América Latina. As mudanças em padrões de distanciamento social (p < 0,001) estavam mais fortemente associadas com a redução do volume do que a incidência de COVID-19 (p = 0,003). CONCLUSÕES: A COVID-19 foi associada a uma redução significativa de procedimentos diagnósticos cardíacos na América Latina, a qual foi mais relacionada ao distanciamento social do que ao aumento da incidência da COVID-19. São necessários melhor equilíbrio e timing de medidas de distanciamento social e planejamento para manter o acesso ao atendimento médico durante um surto pandêmico, especialmente em regiões com alta mortalidade cardiovascular.

Improvement of zero waste sustainable recovery using microbial energy generation systems: A comprehensive review.

Microbial energy generation systems, i.e., bioelectrochemical systems (BESs) are promising sustainable technologies that have been used in different fields of application such as biofuel production, biosensor, nutrient recovery, wastewater treatment, and heavy metals removal. However, BESs face great challenges such as large-scale application in real time, low power performance, and suitable materials for their configuration. This review paper aimed to discuss the use of BES systems such as conventional microbial fuel cells (MFCs), as well as plant microbial fuel cell (P-MFC), sediment microbial fuel cell (S-MFC), constructed wetland microbial fuel cell (CW-MFC), osmotic microbial fuel cell (OsMFC), photo-bioelectrochemical fuel cell (PBFC), and MFC-Fenton systems in the zero waste sustainable recovery process. Firstly, the configuration and electrode materials used in BESs as the main sources to improve the performance of these technologies are discussed. Additionally, zero waste recovery process from solid and wastewater feedstock, i.e., energy recovery: electricity generation (from 12 to 26,680 mW m-2) and fuel generation, i.e., H2 (170 ± 2.7 L-1 L-1 d-1) and CH4 (107.6 ± 3.2 mL-1 g-1), nutrient recovery of 100% (PO43-P), and 13-99% (NH4+-N), heavy metal removal/recovery: water recovery, nitrate (100%), sulfate (53-99%), and sulfide recovery/removal (99%), antibiotic, dye removal, and other product recovery are critically analyzed in this review paper. Finally, the perspective and challenges, and future outlook are highlighted. There is no doubt that BES technologies are an economical option for the simultaneous zero waste elimination and energy recovery. However, more research is required to carry out the large-scale application of BES, as well as their commercialization.

Mental Health Symptoms, Binge Drinking, and the Experience of Abuse During the COVID-19 Lockdown in Mexico.

Background: The health crisis associated with the COVID-19 pandemic is causally linked to negative mental health symptoms in the same way as other diseases such as Ebola. Objective: The purpose of this paper is to describe the relationship between mental health symptoms, binge drinking, and the experience of abuse during the COVID-19 lockdown. Method: We surveyed 9,361 participants, all Mexican, with an average age of 33 years old (SD = 10.86). In this group of people, we found out that 59% were single (5,523), 71% were women (6,693). Forty-six percentage were complying with lockdown procedures (4,286), 50% were partially complying (4,682), and 4% were not complying at all (393). The invitation to participate was open from April 24th to April 30th during the second stage of the pandemic in Mexico, in 2020, characterized by voluntary complete lockdown staying at home. Thus, we used a cross-sectional online survey design to assess mental health risk factors related to the COVID-19 pandemic. The survey was available on a WebApp designed by Linux®, PHP®, HTML®, CSS®, and JavaScript®. We calculated descriptive and inferential analysis to describe the mental health average distribution as a function of the lockdown, binge drinking, and experience of abuse. To calculate the reliability and validation of the subscales, we used Cronbach's Alpha and Factor Loading. We run the confirmatory factor loading analysis, and we described the relationship between each latent variable and its item factor load, obtained through structural modeling equations, derived from 179 iterations and 207 parameters (t[1,171] = 28,079.418, p < 0.001). We got a CFI of 0.947, a TLC of 0.940, an RMSEA of 0.049 (0.049-0.050), and an SRMR of 0.048. Findings: The results indicated that reported attitudes such as avoidance, sadness, withdrawal, anger, and anxiety were associated with acute stress, which was linked to an anxiety condition caused by uncertainty about achieving or maintaining overall good health. Discussion and Prospects: People in lockdown mentioned a sudden increase in alcohol consumption. They lived episodes of physical and emotional abuse, in contrast with those who stated that they did not go into lockdown or consume alcohol, or experienced abuse. Limitations: Further studies should diagnose mental health conditions as part of the impact of COVID-19, ensure their follow-up, and assess the effect of providing remote psychological care. There is a need to explore methods to curb the increase in the number of people affected by post-traumatic stress disorder.

RhNPs supported on N-functionalized mesoporous silica: effect on catalyst stabilization and catalytic activity.

Amine and nicotinamide groups grafted on ordered mesoporous silica (OMS) were investigated as stabilizers for RhNPs used as catalysts in the hydrogenation of several substrates, including carbonyl and aryl groups. Supported RhNPs on functionalized OMS were prepared by controlled decomposition of an organometallic precursor of rhodium under dihydrogen pressure. The resulting materials were characterized thoroughly by spectroscopic and physical techniques (FTIR, TGA, BET, SEM, TEM, EDX, XPS) to confirm the formation of spherical rhodium nanoparticles with a narrow size distribution supported on the silica surface. The use of nicotinamide functionalized OMS as a support afforded small RhNPs (2.3 ± 0.3 nm), and their size and shape were maintained after the catalyzed acetophenone hydrogenation. In contrast, amine-functionalized OMS formed RhNP aggregates after the catalytic reaction. The supported RhNPs could selectively reduce alkenyl, carbonyl, aryl and heteroaryl groups and were active in the reductive amination of phenol and morpholine, using a low concentration of the precious metal (0.07-0.18 mol%).

Tumor mamario canino: factores de riesgo y su influencia epidemiológica en Manizales-Colombia

RESUMEN Objetivo. Describir la prevalencia del tumor mamario canino (TMC) en hembras en el municipio de Manizales-Colombia durante 2014-2017. Materiales y métodos. Se consolidó una base de datos de 15961 pacientes. Las variables analizadas fueron raza, edad, historia reproductiva, condición corporal, tipo de dieta, y caracterización clínica del tumor mediante el sistema de estadificación tumor-nódulo-metástasis (TNM). El análisis estadístico incluyó prueba de chi-cuadrado de Pearson con corrección de Yates, prueba exacta de Fisher (p<0.05), riesgo relativo, oportunidad relativa (IC95%) y análisis de supervivencia de Kaplan-Meier. Resultados. La incidencia en perros de razas puras fue 79.14%, con un pico promedio a la edad de 9.3 años. La prueba chi-cuadrado de Pearson, el riesgo relativo y las oportunidades relativas mostraron un riesgo alto para razas puras (p=0.019, 3.96/100, 1.64, respectivamente). Hembras entre los 9 y 12 años mostraron una probabilidad del 74% de desarrollo de tumor mamario. No se encontró una relación significativa entre la masa corporal o estado reproductivo pero una elevada asociación con la dita casera (p<0.001). Los pares inguinales mamarios fueron los más afectados (6.9%). La estimación de Kaplan-Meier mostró una alta supervivencia para pacientes intervenidas quirúrgicamente, con 2013 días después del diagnóstico con cirugía en comparación con 1484 días sin cirugía. Conclusiones. El estudio confirma la relevancia de los factores de riesgo: tipo de raza, edad, condición corporal y tipo de dieta en la presentación de tumor mamario. Además, se destaca la necesidad de mejorar e integrar los sistemas de información de diagnóstico veterinario, considerando su importancia en la salud pública.

ABSTRACT Objective. To describe the prevalence of canine mammary gland tumors (CMT) in females in the municipality of Manizales-Colombia from 2014-2017. Materials and methods. A database of 15961 patients was consolidated. The variables analyzed were, breed, age, reproductive history, weight, diet type and clinical characterization of the tumor with the TNM (tumor-node-metastases) staging system. The statistical analysis include Pearson's chi-squared test with Yates correction for continuity and Fisher's exact test (p<0.05), relative risk and odds ratio (CI95%) and Kaplan-Meier estimator for survival analysis. Results. The incidence in purebred dogs was 79.14%, with a peak at the average age of 9.3 years old. Pearson's chi-squared test and the relative risk and odds ratios indicated a high risk for purebreds (p=0.019, 3.96/100, 1.64, respectively). Females of ages between 9 and 12 years old showed a 74% likelihood of developing a mammary tumor. No found significant relation to weight or reproductive stage but indeed a high association with homemade diet (p<0.001). The inguinal mammary pairs were the most affected (6.9%). The Kaplan-Meier estimate showed a higher survival of surgically-intervened patients, with 2013 days of survival after diagnosis with surgery compared to 1484 days without surgery. Conclusions. The study confirmed the relevance of risk factors, breed type, age, body condition and diet type in the mammary tumor presentation. Furthermore, it highlights the need for improving and integrating the veterinary diagnostic information systems, considering their importance in public health.

Risk Factors Related to New-Onset Diabetes after Renal Transplantation in Patients of a High Complexity University Hospital in Colombia, 20 Years of Experience.

INTRODUCTION: New-onset diabetes after transplantation (NODAT) is associated with immunosuppression. Its complications can negatively influence patients' quality of life, which is why it is important to study the associated risk factors and expand the possible therapies in this particular group of patients. Materials and methods. Case-control study nested in a retrospective cohort. It included patients who received kidney transplantation at the high complexity University Hospital Fundación Valle del Lili in Cali, Colombia, between 1995 and 2014. Two controls were assigned for each case, depending on the type of donor and the date of the surgery. Information was collected from clinical records and the institutional TRENAL registry. We carried out a descriptive analysis of the selected variables and identified the risk factors with conditional logistic regression. RESULTS: 122 cases were identified to which 224 controls were assigned. The median age was 44 years (IQR: 34-55), and 54% were men. Having >50 years of age at the time of transplantation (OR: 3.18, 95% CI: 1.6-6.3, p = 0.001), body mass index >30 kg/m2 (OR: 3.6, 95% CI: 1.3-9.7, p = 0.010) and being afro-descendant (OR: 2.74, 95% CI: 1.1-6.5, p = 0.023) were identified as risk factors for the development of NODAT. Pretransplant fasting plasma glucose >100 mg/dl (OR: 2.9, 95% CI: 1.4-6.4, p = 0.005) and serum triglycerides >200 mg/dl (OR: 2.5, 95% CI: 1.4-4.4, p = 0.002) were also reported as independent risk factors. CONCLUSION: We ratify some risk factors for the development of this important disease, which include certain modifiable characteristics. Interventions aimed at changes in lifestyle could be established in a timely manner before transplant surgery.

Glycerol Boosted Rh-Catalyzed Hydroaminomethylation Reaction: A Mechanistic Insight.

We report a Rh-catalyzed hydroaminomethylation reaction of terminal alkenes in glycerol that proceeds efficiently under mild conditions to produce the corresponding amines in relatively high selectivity towards linear amines, moderate to excellent yields by using a low catalyst loading (1 mol % [Rh], 2 mol % phosphine) and relative low pressure (H2 /CO, 1:1, total pressure 10 bar). This work sheds light on the importance of glycerol in enabling enamine reduction via hydrogen transfer. Moreover, evidence for the crucial role of Rh as chemoselective catalyst in the condensation step has been obtained for the first time in the frame of the hydroaminomethylation reaction by precluding deleterious aldol condensation reactions. The hydroaminomethylation proceeds under a molecular regime; the outcome of catalytically active species into metal-based nanoparticles renders the catalytic system inactive.

Performance of the LRESC Model on top of DFT Functionals for Relativistic NMR Shielding Calculations.

The linear response within the elimination of the small component model (LRESC) is an insightful and computationally efficient method for including relativistic effects on molecular properties like the nuclear magnetic shielding constants, spin-rotation constant, g-tensor, and electric field gradient of heavy atom containing molecules with atoms belonging up to the sixth row of the periodic table. One of its main advantages is its capacity to analyze the electronic origin of the different relativistic correcting terms. Until now, it was always applied on top of Hartree-Fock ground-state wave functions (LRESC/HF) to calculate and analyze NMR shieldings. In this work, we show the performance of the LRESC formalism on top of some density functional theory (DFT) functionals to compute tin shielding constants in SnX4 (X = H, F, Cl, Br, I) molecular systems. We analyze the performance of each LRESC/DFT scheme on reproducing the electronic mechanisms of the shieldings, taking as a benchmark the results of relativistic calculations at the RPA level of approach (4c/RPA). As in previous works, we divide the LRESC relativistic correcting terms into two groups: core-dependent and ligand-dependent contributions. It is shown here that core-dependent corrections are well-reproduced for the selected DFT functionals, but some differences arise in the ligand-dependent ones. We focus on the performance of different functionals, including the same electron correlation part but containing different amounts of HF exchange. The best results are obtained for the BHandHLYP functional (50% of HF exchange) and the worst for BLYP (0%). When the percentage of HF exchange increases, ligand-dependent contributions are better described, and the final LRESC/DFT results are closer to those obtained with LRESC/HF and 4c/RPA methods. The spin-orbit correction to the shielding constant is one of the main ligand-dependent contributions (there are two more) with total value depending on the amount of HF exchange included in the functional. When the amount of HF exchange decreases, the spin-orbit contribution becomes larger, overestimating the shielding constant even when nonrelativisitc DFT values are much smaller than the nonrelativistic HF ones, as it happens for the heaviest molecular system studied here (SnI4).

Therapeutic Inhibition of VEGF Signaling and Associated Nephrotoxicities.

Inhibition of vascular endothelial growth factor A (VEGFA)/vascular endothelial growth factor receptor 2 (VEGFR2) signaling is a common therapeutic strategy in oncology, with new drugs continuously in development. In this review, we consider the experimental and clinical evidence behind the diverse nephrotoxicities associated with the inhibition of this pathway. We also review the renal effects of VEGF inhibition's mediation of key downstream signaling pathways, specifically MAPK/ERK1/2, endothelial nitric oxide synthase, and mammalian target of rapamycin (mTOR). Direct VEGFA inhibition via antibody binding or VEGF trap (a soluble decoy receptor) is associated with renal-specific thrombotic microangiopathy (TMA). Reports also indicate that tyrosine kinase inhibition of the VEGF receptors is preferentially associated with glomerulopathies such as minimal change disease and FSGS. Inhibition of the downstream pathway RAF/MAPK/ERK has largely been associated with tubulointerstitial injury. Inhibition of mTOR is most commonly associated with albuminuria and podocyte injury, but has also been linked to renal-specific TMA. In all, we review the experimentally validated mechanisms by which VEGFA-VEGFR2 inhibitors contribute to nephrotoxicity, as well as the wide range of clinical manifestations that have been reported with their use. We also highlight potential avenues for future research to elucidate mechanisms for minimizing nephrotoxicity while maintaining therapeutic efficacy.

Oregano powder substitution and shelf life in pork chorizo using Mexican oregano essential oil.

The aim of this study was to evaluate the effect of oregano essential oil (MOO) from Mexican oregano, Lippia berlandieri Schauer, as substitute for Mexican oregano powder (MOP) on pork chorizo physicochemical characteristics, texture, antioxidant capacity, aerobic bacteria colony counts, and sensory evaluation under storage conditions over 7 d. The treatments were T1 = chorizo + 0.1% MOP and T2 = chorizo + 0.1% MOO. The pH, redness (a*), yellowness (b*), Chroma, and browning index (BI) were affected by treatments and storage time. T2 presented lower pH (5.27) at d 1 than at d 7 (5.34), as well as a* (23.13 vs. 25.27), b* (14.85 vs. 17.45), Chroma (28.60 vs. 30.79), and BI (103.42 vs. 109.82) were higher at d 7. At d 1, hardness (1392.75 vs. 872.29 g), springiness (0.3675 vs. 0.3351 mm), gumminess (491.45 vs. 284.38 g), and chewiness (180.25 vs. 95.43 g mm) were higher in T1 than T2. Aerobic bacteria counts (T1-4.19 vs. 4.73 log CFU/g and T2-4.37 vs. 4.50 log CFU/g, respectively) increased within each treatment at d 7. Antioxidant capacity was not affected (26.48 and 27.42%). Oregano odor was different at 7 d with T2 having a stronger odor (5.70) than T1 with oregano powder (4.63). Mexican oregano essential oil in the pork chorizo formulation improved pH, color parameters, textural profile, and sensory characteristics.