Role of IL-18 in adipose tissue remodeling and metabolic dysfunction.

BACKGROUND/OBJECTIVES: Proinflammatory cytokines are increased in obese adipose tissue, including inflammasome key masters. Conversely, IL-18 protects against obesity and metabolic dysfunction. We focused on the IL-18 effect in controlling adipose tissue remodeling and metabolism. MATERIALS/SUBJECTS AND METHODS: We used C57BL/6 wild-type (WT) and interleukine-18 deficient (IL-18-/-) male mice fed a chow diet and samples from bariatric surgery patients. RESULTS: IL-18-/- mice showed increased adiposity and proinflammatory cytokine levels in adipose tissue, leading to glucose intolerance. IL-18 was widely secreted by stromal vascular fraction but not adipocytes from mice's fatty tissue. Chimeric model experiments indicated that IL-18 controls adipose tissue expansion through its presence in tissues other than bone marrow. However, IL-18 maintains glucose homeostasis when present in bone marrow cells. In humans with obesity, IL-18 expression in omental tissue was not correlated with BMI or body fat mass but negatively correlated with IRS1, GLUT-4, adiponectin, and PPARy expression. Also, the IL-18RAP receptor was negatively correlated with IL-18 expression. CONCLUSIONS: IL-18 signaling may control adipose tissue expansion and glucose metabolism, as its absence leads to spontaneous obesity and glucose intolerance in mice. We suggest that resistance to IL-18 signaling may be linked with worse glucose metabolism in humans with obesity.

Cluster-Based Multinomial Logistic Regression Model for Health-Related Quality of Life Among People Living with HIV in Brazil.

Improvement in treatment options has increased the survival of people living with HIV (PLHIV). Thus, we evaluated the factors associated with better health-related quality of life (HRQoL) among PLHIV in Brazil. This was a cross-sectional study carried out among 349 PLHIV. Data were collected using an interview-based questionnaire, and HRQoL was assessed by the Brazilian version of the WHOQOL HIV BREF instrument. We used non-hierarchical cluster analysis (K-means) to compile the WHOQOL HIV BREF's overall and domain scores into a unique more multidimensional measure for HRQoL consisting of three clusters: poor, fair and good; associations with clusters of better HRQoL were assessed using multinomial logistic regression models. The mean and median overall HRQoL scores were 15.13 (SD = 3.39) and 16, respectively. The reliability and validity of the Brazilian version of the WHOQOL HIV BREF instrument was confirmed among PLHIV in a non-metropolitan, medium-sized municipality of Brazil, which reaffirmed the cross-cultural validity of this instrument. The factors male sex; heterosexual and asexual orientations; higher individual income; undetectable viral load; absence of any comorbidity and presence of an infectious or a chronic comorbidity, with mental illness as the reference; and never having consumed illegal substances were independently associated with good HRQoL. Thus, the compilation of the WHOQOL HIV BREF's overall and domain scores into a unique multidimensional measure for HRQoL, which this study proposed for the first time, may facilitate more robust interpretations and models of predictors. These differentials could simplify HRQoL as an indicator of health and wellbeing to be routinely used as a key outcome in the clinical management of patients and in the global monitoring of health system responses to HIV.

RESUMEN: La mejora en las opciones de tratamiento ha aumentado la supervivencia de las personas que viven con el VIH (PVVIH). Por lo tanto, evaluamos los factores asociados con una mejor calidad de vida relacionada con la salud (CVRS) entre las PVVIH en Brasil. Se trata de un estudio transversal realizado con 349 PVVIH. Los datos se recopilaron mediante un cuestionario basado en entrevistas y la CVRS se evaluó mediante la versión brasileña del instrumento WHOQOL VIH BREF. Usamos un análisis de conglomerados no jerárquico (K-medias) para compilar las puntuaciones generales y de dominios del WHOQOL HIV BREF en una medida única más multidimensional para la CVRS que consta de tres conglomerados: deficiente, regular y bueno; y las asociaciones con grupos de mejor CVRS se evaluaron mediante modelos de regresión logística multinomial. Las puntuaciones de la CVRS global media y mediana fueron 15,13 (DE = 3,39) y 16. La confiabilidad y validez del WHOQOL VIH BREF versión brasileña fue confirmada entre personas que viven con el VIH en un municipio no metropolitano de mediana población de Brasil, lo que reafirma la validez transcultural de este instrumento. Los factores sexo masculino; orientaciones heterosexuales y asexuales; mayores ingresos individuales; carga viral indetectable; ausencia de comorbilidad y presencia de comorbilidad infecciosa o crónica, teniendo como referencia la enfermedad mental; y nunca haber consumido sustancias ilegales se asociaron de forma independiente con una buena CVRS. Por lo tanto, la compilación de las puntuaciones generales y de dominio del WHOQOL HIV BREF en una medida multidimensional única para la CVRS, que este estudio propuso por primera vez, puede facilitar interpretaciones y modelos de predictores más robustos. Estos diferenciales podrían simplificar la HRQoL como un indicador de salud y bienestar para ser utilizado de forma rutinaria como un resultado clave en el manejo clínico de los pacientes y en el monitoreo global de las respuestas del sistema de salud al VIH.

Use of Marsupialization as a Definitive Treatment for Large-sized Dentigerous Cysts in a Patient with Mucopolysaccharidosis Type I.

The correct diagnosis is fundamental for the appropriate treatment to be employed in a particular pathology. The best treatment is not the one that solves only local problems, fragmenting the patient, and therefore, it is necessary to integrate the entire systemic condition of the individual before initiating any local treatment. This context inevitably requires dentistry to participate in a multidisciplinary approach, where the role of the dentist is expanded in concepts that encompass ethics, human dignity, and professional valorization. This article describes a clinical case of a patient with mucopolysaccharidosis type I, whose treatment of cystic lesions present in the mandible was exclusively performed through marsupialisation. The objective of this study is to demonstrate, within the complexity of this rare syndrome, the difficulties of diagnosis and the need for evaluation of the patient beyond the limits of the oral cavity, as well as to report two cases of large dentigerous cysts, surgically treated conservatively through marsupialisation, without the need for re-approach for enucleation and without recurrences over a 20-year period.

Organotypic hippocampal culture model reveals differential responses to highly similar Zika virus isolates.

INTRODUCTION: Zika virus (ZIKV) caused an outbreak in Brazil, in 2015, being associated to microcephaly. ZIKV has a strong neurotropism leading to death of infected cells in different brain regions, including the hippocampus, a major site for neurogenesis. The neuronal populations of the brain are affected differently by ZIKV from Asian and African ancestral lineages. However, it remains to be investigated whether subtle variations in the ZIKV genome can impact hippocampus infection dynamics and host response. OBJECTIVE: This study evaluated how two Brazilian ZIKV isolates, PE243 and SPH2015, that differ in two specific missense amino acid substitutions, one in the NS1 protein and the other in the NS4A protein, affect the hippocampal phenotype and transcriptome. METHODS: Organotypic hippocampal cultures (OHC) from infant Wistar rats were infected with PE243 or SPH2015 and analyzed in time series using immunofluorescence, confocal microscopy, RNA-Seq and RT-qPCR. RESULTS: Unique patterns of infection and changes in neuronal density in the OHC were observed for PE243 and SPH2015 between 8 and 48 h post infection (p.i.). Phenotypic analysis of microglia indicated that SPH2015 has a greater capacity for immune evasion. Transcriptome analysis of OHC at 16 h p.i. disclosed 32 and 113 differentially expressed genes (DEGs) in response to infection with PE243 and SPH2015, respectively. Functional enrichment analysis suggested that infection with SPH2015 activates mostly astrocytes rather than microglia. PE243 downregulated biological process of proliferation of brain cells and upregulated those associated with neuron death, while SPH2015 downregulated processes related to neuronal development. Both isolates downregulated cognitive and behavioral development processes. Ten genes were similarly regulated by both isolates. They are putative biomarkers of early hippocampus response to ZIKV infection. At 5, 7, and 10 days p.i., neuronal density of infected OHC remained below controls, and mature neurons of infected OHC showed an increase in the epigenetic mark H3K4me3, which is associated to a transcriptionally active state. This feature is more prominent in response to SPH2015. CONCLUSION: Subtle genetic diversity of the ZIKV affects the dynamics of viral dissemination in the hippocampus and host response in the early stages of infection, which may lead to different long-term effects in neuronal population.

Plasma immune mediators as laboratorial biomarkers for Sickle Cell Disease patients according to the hydroxyurea therapy and disease severity.

In the present work, the impact of Sickle Cell Disease (SCD) degrees of severity, as well hydroxyurea treatment on the systemic immunological signatures of patients was evaluated. Based on a high-throughput chemokine, cytokine and growth factor multiplex analysis, it was possible to obtain the systemic immunological profile of patients with SCD (n = 40), treated or not with hydroxyurea, as compared to healthy controls (n = 40). Overall, SCD patients with severe disease displayed increased levels of almost all biomarkers analyzed. Our data demonstrated that CXCL8, CCL3 and CXCL10 were pointed out as universal biomarkers of SCD. The results also indicated that HU-untreated patients with indication of HU-therapy display a more prominent increase on plasma immune mediators in a similar way as those with severe SCD disease. Together, these findings provided a comprehensive landscape of evidence that may have implications for further therapeutic strategies and SCD clinical management.

Extracellular Vesicles in Bone Remodeling and Osteoporosis.

Osteoporosis is a systemic disorder characterized by bone mass loss, leading to fractures due to weak and brittle bones. The bone tissue deterioration process is related to an impairment of bone remodeling orchestrated mainly by resident bone cells, including osteoblasts, osteoclasts, osteocytes, and their progenitors. Extracellular vesicles (EVs) are nanoparticles emerging as regulatory molecules and potential biomarkers for bone loss. Although the progress in studies relating to EVs and bone loss has increased in the last years, research on bone cells, animal models, and mainly patients is still limited. Here, we aim to review the recent advances in this field, summarizing the effect of EV components such as proteins and miRNAs in regulating bone remodeling and, consequently, osteoporosis progress and treatment. Also, we discuss the potential application of EVs in clinical practice as a biomarker and bone loss therapy, demonstrating that this rising field still needs to be further explored.

CO2-plasma surface treatment of graphite sheet electrodes for detection of chloramphenicol, ciprofloxacin and sulphanilamide.

Graphite sheet (GS) electrodes are flexible and versatile substrates for sensing electrochemical; however, their use has been limited to incorporate (bio)chemical modifiers. Herein, we demonstrated that a cold (low temperature) CO2 plasma treatment of GS electrodes provides a substantial improvement of the electrochemical activity of these electrodes due to the increased structural defects on the GS surface as revealed by Raman spectroscopy (ID/IG ratio), and scanning electron microscopy images. XPS analyses confirmed the formation of oxygenated functional groups at the GS surface after the plasma treatment that are intrinsically related to the substantial increase in the electron transfer coefficient (K0 values increased from 1.46 × 10-6 to 2.09 × 10-3 cm s-1) and with reduction of the resistance to charge transfer (from 129.8 to 0.251 kΩ). The improved electrochemical activity of CO2-GS electrodes was checked for the detection of emerging contaminant species, such as chloramphenicol (CHL), ciprofloxacin (CIP) and sulphanilamide (SUL) antibiotics, at around + 0.15, + 1.10 and + 0.85 V (versus Ag/AgCl), respectively, by square wave voltammetry. Limit of detection values in the submicromolar range were achieved for CHL (0.08 µmol L-1), CIP (0.01 µmol L-1) and SFL (0.11 µmol L-1), which enabled the sensor to be successfully applied to natural waters and urine samples (recovery values from 85 to 119%). The CO2-GS electrode is highly stable and inexpensive ($0.09 each sensor) and can be easily inserted in portable 3D printed cells for environmental on-site analyses.

Clear aligners combined with orthognathic surgery: a case series.

The goal of this study was to describe a series of orthognathic surgery cases in which a clear aligner system was used for orthodontic treatment. A total of 16 cases were undertaken. A majority of the patients were female (68.75%), and the mean age of the patients was 26.78 years (SD 10.85 years). The most frequent malocclusion was Class II (56.25%), mainly caused by mandibular retrognathism (80.00%). Most of the patients were treated with single-jaw surgeries (56.15%). Orthodontic buttons and elastics were used for maxillomandibular fixation in 81.25% of the patients. The mean (SD) treatment period was 19.00 (1.11) months, and the postsurgical follow-up varied from 6 months to 10 years. Good results were achieved with orthognathic surgery and the adjunctive use of clear aligners, and no damage was noted during the orthosurgical treatment. Since clear aligners provide an esthetic, removable appliance and may be more acceptable to patients than conventional orthodontic appliances, the use of clear aligners in orthognathic surgery is a promising alternative to traditional orthodontics.

Simultaneous parametrization of torsional and third-neighbor interaction terms in force-field development: The LLS-SC algorithm.

The calibration of torsional interaction terms by fitting relative gas-phase conformational energies against their quantum-mechanical values is a common procedure in force-field development. However, much less attention has been paid to the optimization of third-neighbor nonbonded interaction parameters, despite their strong coupling with the torsions. This article introduces an algorithm termed LLS-SC, aimed at simultaneously parametrizing torsional and third-neighbor interaction terms based on relative conformational energies. It relies on a self-consistent (SC) procedure where each iteration involves a linear least-squares (LLS) regression followed by a geometry optimization of the reference structures. As a proof-of-principle, this method is applied to obtain torsional and third-neighbor interaction parameters for aliphatic chains in the context of the GROMOS 53A6 united-atom force field. The optimized parameter set is compared to the original one, which has been fitted manually against thermodynamic properties for small linear alkanes. The LLS-SC implementation is freely available under http://github.com/mssm-labmmol/profiler.

Neuroinflammation regulates the balance between hippocampal neuron death and neurogenesis in an ex vivo model of thiamine deficiency.

BACKGROUND: Thiamine (vitamin B1) is a cofactor for enzymes of central energy metabolism and its deficiency (TD) impairs oxidative phosphorylation, increases oxidative stress, and activates inflammatory processes that can lead to neurodegeneration. Wernicke-Korsakoff syndrome (WKS) is a consequence of chronic TD, which leads to extensive neuronal death, and is associated with neuropathological disorders, including cognitive deficits and amnesia. The hippocampus is one of the brain areas most affected by WKS. B1 replacement may not be enough to prevent the irreversible cognitive deficit associated with WKS. MATERIALS AND METHODS: An organotypic hippocampal slice culture (OHC) model was developed to investigate, using immunofluorescence and confocal microscopy and transcriptome analysis, the molecular mechanisms underlying the neurodegeneration associated with TD. The effect of anti-inflammatory pharmacological intervention with resveratrol (RSV) was also assessed in B1-deprived OHCs. RESULTS: In OHCs cultured without B1, neuronal density decayed after 5 days and, on the 7th day, the epigenetic markings H3K4me3 and H3K9me3 were altered in mature neurons likely favoring gene transcription. Between the 7th and the 14th day, a pulse of neurogenesis was observed followed by a further massive neuron loss. Transcriptome analysis at day nine disclosed 89 differentially expressed genes in response to B1 deprivation. Genes involved in tryptophan metabolism and lysine degradation KEGG pathways, and those with Gene Ontology (GO) annotations related to the organization of the extracellular matrix, cell adhesion, and positive regulation of synaptic transmission were upregulated. Several genes of the TNF and FoxO signaling pathways and with GO terms related to inflammation were inhibited in response to B1 deprivation. Nsd1, whose product methylates histone H3 lysine 36, was upregulated and the epigenetic marking H3K36me3, associated with negative regulation of neurogenesis, was increased in neurons. Treating B1-deprived OHCs with RSV promoted an earlier neurogenesis pulse. CONCLUSION: Neuroregeneration occurs in B1-deficient hippocampal tissue during a time window. This phenomenon depends on reducing neuroinflammation and, likely, on metabolic changes, allowing acetyl-CoA synthesis from amino acids to ensure energy supply via oxidative phosphorylation. Thus, neuroinflammation is implicated as a major regulator of hippocampal neurogenesis in TD opening a new search space for treating WKS.

PAF signaling plays a role in obesity-induced adipose tissue remodeling.

BACKGROUND/OBJECTIVES: Platelet-activating factor receptor (PAFR) activation controls adipose tissue (AT) expansion in animal models. Our objective was twofold: (i) to check whether PAFR signaling is involved in human obesity and (ii) investigate the PAF pathway role in hematopoietic or non-hematopoietic cells to control adipocyte size. MATERIALS/SUBJECTS AND METHODS: Clinical parameters and adipose tissue gene expression were evaluated in subjects with obesity. Bone marrow (BM) transplantation from wild-type (WT) or PAFR-/- mice was performed to obtain chimeric PAFR-deficient mice predominantly in hematopoietic or non-hematopoietic-derived cells. A high carbohydrate diet (HC) was used to induce AT remodeling and evaluate in which cell compartment PAFR signaling modulates it. Also, 3T3-L1 cells were treated with PAF to evaluate fat accumulation and the expression of genes related to it. RESULTS: PAFR expression in omental AT from humans with obesity was negatively correlated to different corpulence parameters and more expressed in the stromal vascular fraction than adipocytes. Total PAFR-/- increased adiposity compared with WT independent of diet-induced obesity. Differently, WT mice receiving PAFR-/--BM exhibited similar adiposity gain as WT chimeras. PAFR-/- mice receiving WT-BM showed comparable augmentation in adiposity as total PAFR-/- mice, demonstrating that PAFR signaling modulates adipose tissue expansion through non-hematopoietic cells. Indeed, the PAF treatment in 3T3-L1 adipocytes reduced fat accumulation and expression of adipogenic genes. CONCLUSIONS: Therefore, decreased PAFR signaling may favor an AT accumulation in humans and animal models. Importantly, PAFR signaling, mainly in non-hematopoietic cells, especially in adipocytes, appears to play a significant role in regulating diet-induced AT expansion.

Endothelial dysfunction biomarkers in sickle cell disease: is there a role for ADMA and PAI-1?

Within the spectrum of sickle cell disease (SCD) are sickle cell anemia (SCA), presence of hemoglobin SS (HbSS), hemoglobin SC disease (HbSC), and sickle cell ß-thalassemia (Sß-thal). Asymmetric dimethylarginine (ADMA) competitively inhibits the binding of arginine to NOS, reducing NO production. In patients with HbSS, increased levels of ADMA have been reported, as well as changes in many hemostatic biomarkers, including the plasminogen activator inhibitor type 1 (PAI-1). We hypothesized that high levels of ADMA and PAI-1 may be associated with more severe SCD. Thus, ADMA and PAI-1 levels were determined in 78 individuals including 38 adult patients with SCD and 40 control subjects. Higher levels of ADMA were shown in HbSS and Sß-thal patients compared to controls. Concerning PAI-1, all patients showed high levels of PAI-1 compared to controls. As a role of NO in the pathogenesis of SCD has already been established, we concluded that high levels of ADMA should compromise, at least in part, NO synthesis, resulting in endothelial dysfunction. Elevated plasma levels of PAI-1 in all patients may indicate not only endothelial dysfunction but also a hypofibrinolytic state favoring thrombotic complications. Finally, high levels of ADMA and PAI-1 may be associated with more severe SCD.

Differences between patients who achieved asthma control and those who remain uncontrolled after standardized severe asthma care strategy.

OBJECTIVE: To assess clinical, functional, and inflammatory patterns of children and adolescents with severe uncontrolled asthma, and investigate the differences between patients who achieved asthma control and those who remain uncontrolled after standardized asthma care strategy. METHODS: Screening all children and adolescents with asthma from the Pediatric Pulmonology Outpatient Clinic of Unicamp, Brazil, and included those with severe uncontrolled asthma according to GINA guidelines criteria. Patients were assessed at baseline and after by demographic and medication data, questionnaires (Asthma Control Test and Pediatric Asthma Quality of Life Questionnaire), Six-Minute Walk Test, skin prick test, spirometry, induced sputum, and blood collection (total immunoglobulin E and eosinophil count). Cytokine dosage was analyzed in sputum supernatant and serum by Cytometric Bead Array. RESULTS: Thirty-three patients with severe uncontrolled asthma were included (median age 10.9 [7.00-17.60] years). All patients presented satisfactory adherence to treatment and 50% of them achieved good asthma control after six-month follow-up (p < 0.001). Patients who achieved asthma control reported higher intervals since their last exacerbation episode (p = 0.008) and higher quality of life scores (p < 0.001) as compared to patients who remained uncontrolled. We found no changes in lung function markers, inflammatory biomarkers, or cytokine levels between patients with uncontrolled and controlled asthma. CONCLUSION: Participation of six months in a structured outpatient clinic for children with severe asthma had a notable improvement in control and quality of life of patients. This demonstrates the importance of a global assessment, focused on peculiarities presented by patients with severe uncontrolled asthma.

Heart rate variability as a biomarker in patients with Chronic Chagas Cardiomyopathy with or without concomitant digestive involvement and its relationship with the Rassi score.

BACKGROUND: Dysautonomia plays an ancillary role in the pathogenesis of Chronic Chagas Cardiomyopathy (CCC), but is the key factor causing digestive organic involvement. We investigated the ability of heart rate variability (HRV) for death risk stratification in CCC and compared alterations of HRV in patients with isolated CCC and in those with the mixed form (CCC + digestive involvement). Thirty-one patients with CCC were classified into three risk groups (low, intermediate and high) according to their Rassi score. A single-lead ECG was recorded for a period of 10-20 min, RR series were generated and 31 HRV indices were calculated. The HRV was compared among the three risk groups and regarding the associated digestive involvement. Four machine learning models were created to predict the risk class of patients. RESULTS: Phase entropy is decreased and the percentage of inflection points is increased in patients from the high-, compared to the low-risk group. Fourteen patients had the mixed form, showing decreased triangular interpolation of the RR histogram and absolute power at the low-frequency band. The best predictive risk model was obtained by the support vector machine algorithm (overall F1-score of 0.61). CONCLUSIONS: The mixed form of Chagas' disease showed a decrease in the slow HRV components. The worst prognosis in CCC is associated with increased heart rate fragmentation. The combination of HRV indices enhanced the accuracy of risk stratification. In patients with the mixed form of Chagas disease, a higher degree of sympathetic autonomic denervation may be associated with parasympathetic impairment.

ADAMTS-13-VWF axis in sickle cell disease patients.

Sickle cell disease (SCD) comprises a group of genetic disorders characterized by the presence of the hemoglobin (Hb) S in homozygosis or in heterozygosis with some other Hb variant or in interaction with thalassemia. SCD is characterized by a very complex pathophysiology, which determines a wide variability of clinical manifestations, including a chronic state of hypercoagulability responsible for the increased risk of thromboembolic events. ADAMTS13 and von Willebrand factor (VWF) play an important role in arterial and venous thrombosis. Thus, the aim of this study was to understand how the ADAMTS13-VWF axis behaves in sickle cell disease, as well as whether there is an association of these markers with the use of hydroxyurea (HU). This is a cross-sectional study conducted with 40 patients diagnosed with SCD and 40 healthy individuals. The analysis of the ADAMTS13-VWF axis was comparatively performed between groups of patients and controls and, afterwards, between patients with SCD who were users and non-users of HU. ADAMTS13 activity, ADAMTS13 activity/VWF:Ag, and ADAMTS13:Ag/VWF:Ag ratios were significantly lower and VWF:Ag levels significantly higher in SCD patients when compared to the controls. There was no statistically significant difference in ADAMTS13:Ag and VWF collagen binding (VWF:CB) levels between the groups evaluated. Among the categories of HU use, there was no statistically significant difference in any of the evaluated markers. As a conclusion, we could observe that the ADAMTS13-VWF axis is altered in SCD when compared to healthy individuals and that there is no association between these markers and the use of HU.

Systematic optimization of a fragment-based force field against experimental pure-liquid properties considering large compound families: application to oxygen and nitrogen compounds.

The CombiFF approach is a workflow for the automated refinement of force-field parameters against experimental condensed-phase data, considering entire classes of organic molecules constructed using a fragment library via combinatorial isomer enumeration. One peculiarity of this approach is that it relies on an electronegativity-equalization scheme to account for induction effects within molecules, with values of the atomic hardness and electronegativity as electrostatic parameters, rather than the partial charges themselves. In a previous article [M. P. Oliveira, M. Andrey, S. R. Rieder, L. Kern, D. F. Hahn, S. Riniker, B. A. C. Horta and P. H. Hünenberger, J. Chem. Theory. Comput. 2020, 16, 7525], CombiFF was introduced and applied to calibrate a GROMOS-compatible united-atom force field for the saturated acyclic (halo-)alkane family. Here, this scheme is employed for the construction of a corresponding force field for saturated acyclic compounds encompassing eight common chemical functional groups involving oxygen and/or nitrogen atoms, namely: ether, aldehyde, ketone, ester, alcohol, carboxylic acid, amine, and amide. Monofunctional as well as homo-polyfunctional compounds are considered. A total of 1712 experimental liquid densities ρliq and vaporization enthalpies ΔHvap concerning 1175 molecules are used for the calibration (339 molecules) and validation (836 molecules) of the 102 non-bonded interaction parameters of the force field. Using initial parameter values based on the GROMOS 2016H66 parameter set, convergence is reached after five iterations. Given access to one processor per simulated system, this operation only requires a few days of wall-clock computing time. After optimization, the root-mean-square deviations from experiment are 29.9 (22.4) kg m-3 for ρliq and 4.1 (5.5) kJ mol-1 for ΔHvap for the calibration (validation) set. Thus, a very good level of agreement with experiment is achieved in terms of these two properties, although the errors are inhomogeneously distributed across the different chemical functional groups.

Meal and snack patterns of 7-13-year-old schoolchildren in southern Brazil.

OBJECTIVE: The aim of the current study was to identify and describe the meal and snack patterns (breakfast, mid-morning snack, lunch, mid-afternoon snack, dinner and evening snack) of public schoolchildren. DESIGN: Cross-sectional study. Information on the previous day's food intake was obtained through the Web-CAAFE (Food Intake and Physical Activity of Schoolchildren), an interactive questionnaire, which divides daily food consumption into three meals (breakfast, lunch and dinner) and three snacks (mid-morning, mid-afternoon and evening). Each meal contains thirty-one food items and the schoolchildren clicked on the food items consumed in each meal. Factor analysis was used to identify meal and snack patterns. The descriptions of the dietary patterns (DP) were based on food items with factor loads ≥ 0·30 that were considered representative of each DP. SETTING: Schoolchildren, Florianopolis, Brazil. PARTICIPANTS: Children (n 1074) aged 7-13 years. RESULTS: Lunch was the most consumed meal (96·0 %), followed by dinner (86·4 %), breakfast (85·3 %) and mid-afternoon snack (81·7 %). Four DP were identified for breakfast, mid-morning snack, lunch, dinner and evening snack, and three for mid-afternoon snack. Breakfast, lunch and dinner patterns included traditional Brazilian foods. DP consisting of fast foods and sugary beverages were also observed, mainly for the evening snack. CONCLUSIONS: The results of the current study provide important information regarding the meal and snack patterns of schoolchildren to guide the development of nutrition interventions in public health.

Evaluation of Alveolar Bone Quality: Correlation Between Histomorphometric Analysis and Lekholm and Zarb Classification.

OBJECTIVES: This study evaluated the bone quality of the maxilla and mandible by using the classification proposed by Lekholm and Zarb (L & Z) and histomorphometry. METHODS: Sixty edentulous areas were evaluated. The classification by L & Z was obtained through the evaluation of periapical and panoramic radiographs associated with the surgeon's tactile perception during milling and implant installation. Before implant installation, bone biopsies of standardized sizes were performed for histological evaluation. RESULTS: Type III bone quality was more frequent in the posterior (73.33%) and anterior (73.33%) maxilla, whereas type II bone quality was more frequent in the posterior (53.33%) and anterior (60.00%) mandible. Through histometry, statistical difference was observed for the amount of bone tissue of the posterior region of the maxilla in relation to the anterior and posterior regions of the mandible (P ≤ 0.043). However, there was no difference in osteocyte counts between alveolar regions (P = 0.2946). In the female gender, the age showed a low positive correlation with the L & Z classification (rho = 0.398; P = 0.006) and in the male gender, a moderate negative correlation was observed (rho = -0.650, P = 0.016). CONCLUSIONS: Both methods detected differences in the bone quality of the alveolar regions of the maxilla/mandible and that the classification by L & Z is a reliable method, since it was consistent with histomorphometry, considered the "gold standard" method for the evaluation of bone quality and greater bone density was observed in older men.

Impregnation and drying to develop a melon snack enriched in calcium.

Melon fortification with calcium by impregnation techniques using a vacuum and/or ultrasound and drying were combined to obtain a snack product. For the impregnation step, samples were immersed in a 2 g 100 mL-1 calcium chloride solution at 25 °C. The samples were dried at 60 °C and an air velocity of 2 m s-1. The influence of the impregnation method on drying kinetics, mass variation, calcium content, water activity, color, and texture was evaluated. All dried samples had reduced water activity. The vacuum impregnated (VI) melons presented higher mass gain and drying time. It resulted in the highest calcium incorporation, increasing up to 13 times the calcium concentration of the samples. The samples dried after submitted to VI showed the greatest differences in color and hardness. However, VI was the most effective technique for calcium incorporation, being the only one capable of producing fortified dried melon.

Radiographic Evaluation in the Diagnosis of Alveolar Bone Quality in Implant Rehabilitation.

This study evaluated the optical bone density of the maxilla and mandible and correlate with the classification of bone quality of the Lekholm and Zarb (L & Z). Sixty edentulous areas were evaluated. Panoramic and periapical radiographs were performed with an aluminum scale to evaluate the optical bone density. L & Z classification was also applied. By using periapical radiographs, a statistically significant difference was observed in the optical bone density of the posterior maxilla (2.38 ±â€Š1.06) and the posterior mandible (3.84 ±â€Š0.68), when compared to the other regions (P ≤ 0.015). However, with panoramic radiographs, no differences were observed in the optical bone density (P = 0.6322). A negative correlation was observed between the L & Z classification and the optical bone density obtained by the periapical radiographs (rho = -0.463; P < 0.001), that is, the worse the bone quality, the lower the bone density. However, there was no significant correlation with the bone density obtained by panoramic radiographs (rho = -0.009; P = 0.948). As for gender, a correlation between aging and the presence of medullary bone was observed in females, assessed by the L & Z classification (rho = 0.398; P = 0.006). However, there was a correlation between aging and a denser and less medullary presence in males, both assessed by the L & Z classification (rho = -650; P = 0.016), as well as the optical density assessed by periapical (rho = 0.621; P = 0.023) and panoramic (rho = 0.588; P = 0.035) radiographs. These results suggest that gender and age interfere with the bone quality and periapical radiographs are an acceptable method for evaluating bone density. However, a panoramic radiograph was not found to be a reliable method.