Unveiling Bifunctional Hydrogen Bonding with the Help of Quantum Chemistry: The Imidazole-Water Adduct as Test Case

The ubiquitous role of water and its amphiprotic nature call for a deeper insight into the physical-chemical properties of hydrogen-bonded complexes formed with building blocks of biomolecules. In this work, the semiexperimental (SE) approach combined with the template model (TM) protocol allowed the accurate determination of the equilibrium structure of two isomeric forms of the imidazole-water complex. In this procedure, the integration of experiment (thanks to a recent rotational spectroscopy investigation) and theory is exploited, also providing the means of assessing the reliability and accuracy of different quantum-chemical approaches. Overall, this study demonstrated the robustness of the combined SE-TM approach, which can provide accurate results using affordable quantum-chemical methods. Finally, the structural and energetic characteristics of these complexes have been examined in detail and compared with those of analogous heterocycle-water adducts, also exploiting energy decomposition analyses

Prevalence of voluntary dehydration according to urine osmolarity in elementary school students in the metropolitan region of São Paulo, Brazil

OBJECTIVES: To evaluate the prevalence of voluntary dehydration based on urine osmolarity in elementary school students from two public educational institutions in the metropolitan region of Sa˜o Paulo and evaluate whether there is a relationship between voluntary dehydration and nutritional status or socioeconomic status. METHODS: Analytical cross-sectional study with students from two public schools in the city of Osasco. The determination of urine osmolarity was performed using the freezing method of the Advanceds Osmometer Model 3W2. Urine osmolarity greater than 800 mOsm/kg H2O was considered voluntary dehydration. During data collection, the weights and heights of the students, environmental temperatures and air humidity levels were obtained. RESULTS: A total of 475 students aged six to 12 years were evaluated, of whom 188 were male. Voluntary dehydration occurred in 63.2% of the students and was more frequent in males than in females. The prevalence of voluntary dehydration was more frequent in males aged six to nine years than in females. However, no statistically significant difference was observed between males and females aged 10 to 12 years. No association was found between voluntary dehydration and nutritional status or socioeconomic status. CONCLUSION: The prevalence of voluntary dehydration was high in elementary school students and was more frequent in males. No association was found between voluntary dehydration and nutritional or socioeconomic status

Effectiveness of expressive writing protocol in palliative care healthworkers: A quantitative study

Background and aim of the work: Palliative Care professionals are exposed to intense emotional envi-ronment. This puts them at risk for Compassion Fatigue and Burnout. The protective factors that can counter their onset are Compassion Satisfaction, Organizational Commitment and Resilience. Expressive Writing is a valid tool for adapting to traumatic events and enhancing psychological well-being. Aim of this study is to evaluate the effect of the Expressive Writing in Palliative Care professionals on Compassion Satisfaction, Organizational Commitment, Resilience, Compassion Fatigue and perceived distress. Methods: Prospective experimental study with experimental/control groups and pre/post measurements. 50 Palliative Care professionals were recruited in Northern and Central Italy. Participants filled: Organizational Commitment Questionnaire; ProQol-revision III; Resilience Scale for Adults; Impact of Event-Scale Revised; Emotion Thermometer; ad hoc questionnaire for the evaluation of protocol usefulness. Results: Wilcoxon test demon-strated change in Continuative Commitment (Z =-3.357, p = .001), anger (Z =-2.214, p = .027), sleep (Z =-2.268, p = .023), help (Z =-2.184, p = .029), intrusiveness (Z =-2.469, p = .014), hyperarousal (Z =-2.717, p = .007), and total IES (Z =-2.456, p =, 014). Mann Whitney test showed a significantly lower score on post-test Intrusiveness in the experimental group (U = 202, p = .038). Conclusions: The Expressive Writing intervention was effective in improving organizational and emotional variables. Expressive Writing supports healthcare professionals in relieving the burden of traumatic episodes, ordering associated thoughts and emo-tions, and implementing a process of deep comprehension

Rotational spectra and semi-experimental structures of furonitrile and its water cluster

Rotational spectroscopy represents an invaluable tool for several applications: from the identification of new molecules in interstellar objects to the characterization of van der Waals complexes, but also for the determination of very accurate molecular structures and for conformational analyses. In this work, we used high-resolution rotational spectroscopic techniques in combination with high-level quantum-chemical calculations to address all these aspects for two isomers of cyanofuran, namely 2-furonitrile and 3-furonitrile. In particular, we have recorded and analyzed the rotational spectra of both of them from 6 to 320 GHz; rotational transitions belonging to several singly-substituted isotopologues have been identified as well. The rotational constants derived in this way have been used in conjunction with computed rotation-vibration interaction constants in order to derive a semi-experimental equilibrium structure for both isomers. Moreover, we observed the rotational spectra of four different intermolecular adducts formed by furonitrile and water, whose identification has been supported by a conformational analysis and a theoretical spectroscopic characterization. A semi-experimental determination of the intermolecular parameters has been achieved for all of them and the results have been compared with those obtained for the analogous system formed by benzonitrile and water

The (decision) tree of fertility: an innovative decision-making algorithm in assisted reproduction technique

Purpose: Several mathematical models have been developed to estimate individualized chances of assisted reproduction techniques (ART) success, although with limited clinical application. Our study aimed to develop a decisional algorithm able to predict pregnancy and live birth rates after controlled ovarian stimulation (COS) phase, helping the physician to decide whether to perform oocytes pick-up continuing the ongoing ART path. Methods: A single-center retrospective analysis of real-world data was carried out including all fresh ART cycles performed in 1998–2020. Baseline characteristics, ART parameters and biochemical/clinical pregnancies and live birth rates were collected. A seven-steps systematic approach for model development, combining linear regression analyses and decision trees (DT), was applied for biochemical, clinical pregnancy, and live birth rates. Results: Of fresh ART cycles, 12,275 were included. Linear regression analyses highlighted a relationship between number of ovarian follicles > 17 mm detected at ultrasound before pick-up (OF17), embryos number and fertilization rate, and biochemical and clinical pregnancy rates (p < 0.001), but not live birth rate. DT were created for biochemical pregnancy (statistical power–SP:80.8%), clinical pregnancy (SP:85.4%), and live birth (SP:87.2%). Thresholds for OF17 entered in all DT, while sperm motility entered the biochemical pregnancy’s model, and female age entered the clinical pregnancy and live birth DT. In case of OF17 < 3, the chance of conceiving was < 6% for all DT. Conclusion: A systematic approach allows to identify OF17, female age, and sperm motility as pre-retrieval predictors of ART outcome, possibly reducing the socio-economic burden of ART failure, allowing the clinician to perform or not the oocytes pick-up

Lactobacilli and bifidobacteria in the feces of schoolchildren of two different socioeconomic groups: children from a favela and children from a private school

OBJECTIVE: To determine the number of lactobacillus and bifidobacterium colonies in the feces of schoolchildren from two different socioeconomic levels. METHODS: We analyzed fecal samples of children aged 6 to 10 years without gastrointestinal symptoms or recent use of antimicrobials. The first group included 86 children living in a favela in the city of Osasco, state of São Paulo, southeastern Brazil. The second group included 36 children attending a private school in the same city. Body mass index (BMI) was used to assess nutritional status according to the reference values of the National Center for Health Statistics (NCHS). Specific anaerobic culture media were used for isolation of colonies for 48 and 72 hours at 37 °C. The number of colonies was determined using the plate-counting method. RESULTS: The mean lactobacillus (1.125 x 10(9) colony-forming units, CFU/g) and bifidobacterium (1.675 x 10(9) CFU/g) counts in the private school group were higher (p -1.0 SD (n = 57): 0.350 x 10(9) and 0.420 x 10(9) CFU/g, respectively. CONCLUSION: The microbiota of schoolchildren living in unfavorable environmental conditions shows lower numbers of fecal lactobacillus and bifidobacterium colonies, especially in children with lower BMI values.OBJETIVO: Determinar o número de colônias de lactobacilos e bifidobactérias nas fezes de crianças escolares, pertencentes a dois estratos socioeconômicos. MÉTODOS: Foram analisadas amostras de fezes de crianças com idade entre 6 e 10 anos sem sintomas gastrointestinais ou uso recente de antimicrobianos. O primeiro grupo foi constituído por 86 crianças, moradoras em uma favela localizada no município de Osasco (SP). O segundo grupo foi constituído por 36 crianças matriculadas em uma escola particular da mesma cidade. O estado nutricional foi avaliado usando o índice de massa corporal (IMC) de acordo com os valores de referência do National Center for Health Statistics (NCHS). O isolamento das colônias foi realizado em meios de cultura específicos em anaerobiose, durante 48 e 72 horas a 37 °C. A determinação do número foi feita pelo método da contagem em placa. RESULTADOS: A mediana de lactobacilos (1,125 x 10(9) unidades formadoras de colônia, UFC/g) e bifidobactérias (1,675 x 10(9) UFC/g) na escola particular foi superior (p -1,0 desvio padrão (n = 57): 0,350 x 10(9) e 0,420 x 10(9) UFC/g, respectivamente. CONCLUSÃO: A microbiota de crianças escolares que moram em condições ambientais desfavoráveis apresenta menor número de colônias de lactobacilos e bifidobactérias nas fezes, especialmente naquelas com menores valores do IMC.Universidade Federal de São Paulo (UNIFESP) Departamento de PediatriaUNIFESP Departamento de PediatriaCentro Universitário Fundação e Instituto de Educação de Osasco Departamento de Ciências da Saúde Instituto de Pesquisa UnolabUNIFIEO Departamento de Ciências da Saúde Instituto de Pesquisa UnolabUNIFIEO Departamento de PediatriaUNIFESP Departamento de Microbiologia, Imunologia e ParasitologiaUNIFESP, Depto. de PediatriaUNIFESP, Depto. de PediatriaUNIFESP, Depto. de Microbiologia, Imunologia e ParasitologiaSciEL

The Italian version of the Depression Anxiety Stress Scales-21: Factor structure and psychometric properties on community and clinical samples

Abstract Objective: The Depression Anxiety Stress Scales-21 (DASS-21) is the short version of a self-report measure that was originally developed to provide maximum differentiation between depressive and anxious symptoms. Despite encouraging evidence, the factor structure and other features of the DASS-21 are yet to be firmly established. Method: A community sample of 417 participants and two clinical groups (32 depressive patients and 25 anxious patients) completed the Italian version of the DASS-21 along with several measures of psychopathology. Results: Confirmatory factor analyses suggested that the DASS-21 is a measure of general distress plus three additional orthogonal dimensions (anxiety, depression, and stress). The internal consistency and temporal stability of the measure were good; each DASS-21 scale correlated more strongly with a measure of a similar construct, demonstrating good convergent and divergent validity. Lastly, the DASS-21 demonstrated good criterion-oriented validity. Conclusion: The validity of the Italian DASS-21 and its utility, both for community and clinical individuals, are supported

Neurologic complications of acute hepatitis E virus infection.

To assess the prevalence and clinical features of neurologic involvement in patients with acute hepatitis E virus (HEV) infection in Southern Switzerland. Among 1,940 consecutive patients investigated for acute hepatitis E, we identified 141 cases of acute of HEV infection (anti-HEV immunoglobulin M and immunoglobulin G both reactive and/or HEV RNA positive) between June 2014 and September 2017. Neurologic cases were followed up for 6 months. We compared patients with and without neurologic symptoms. Neurologic symptoms occurred in 43 acute HEV cases (30.4%) and consisted of neuralgic amyotrophy (NA, n = 15, 10.6%) and myalgia (n = 28, 19.8%). All NA cases were immunocompetent. Men had higher odds (OR = 5.2, CI 1.12-24.0, p = 0.03) of developing NA after infection with HEV, and in 3 couples simultaneously infected with HEV, only men developed NA. Bilateral involvement of NA was predominant (2:1) and occurred only in men. Seven NA cases were viremic (all genotype 3), but HEV was undetectable in their CSF. In the acute phase of NA, 9 patients were treated with intravenous immunoglobulin and 4 with prednisone, reporting no side effects and improvement in pain and strength. Myalgia occurred both without (n = 16) or with (n = 12) concomitant elevated serum creatinine kinase. Seven cases with myalgia in the shoulder girdle did not have muscle weakness ("forme fruste" of NA). Neurologic symptoms occurred in one-third of acute HEV infections and consisted of NA and myalgia. NA seems to occur more frequently in men infected by HEV and has a predominant (but not exclusive) bilateral involvement