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This work aimed to evaluate domestication effects on the genetic structure of two dioecious speciesBrosimum alicastrumSw. (Moraceae) andSpondias purpureaL. (Anacardiaceae), and a heterostylous oneCordia dodecandraA. DC. (Cordiaceae), growing in remnant forests and homegardens within two climatic regions of the Peninsula of Yucatan. The trees ofB. alicastrumandC. dodecandraare propagated by seeds in both population types, while those ofS. purpureaare propagated asexually in the homegardens. ISSRs genetic markers were amplified from foliar tissue of 18 to 21 plants per population type/region combination for each species. Genetic diversity, genetic differentiation, and genetic structure estimators were obtained and compared among species at the regional and population level. We found higher polymorphism (37.5–41), but lower private alleles (4–4.4) and similar heterozygosity (0.1–0.12) in the species with sexual reproduction compared toS. purpurea(34, 8, and 0.11, respectively). Genetic diversity inB. alicastrumpopulations varied with the region; inC. dodecandra, to the population type; and inS. purpurea, to both the population type and the region. Unrestricted gene flow among regions was suggested by low ΦRTinC. dodecandraandS. purpurea(−0.006 and 0.002) but not forB. alicastrum(0.1). Gene flow between populations within the regions for the sexually reproducing species was suggested by lower θII(0.005–0.07 and 0.008–0.1) estimates than those ofS. purpurea(0.09 and 0.13). Even though the lowest paired FST(0.002–0.05) and ΦST(0.002–0.12) values were found between the northeastern forest and homegarden populations for the three species, the dendrogram, Bayesian assignment, and K-Means analyses suggest that the least differentiated populations are southwestern forest and homegarden populations ofB. alicastrumandS. purpurea, and the southwestern forest and northeastern homegarden ofC. dodecandra. The sexual reproduction, biotic interactions, and extensive management ofB. alicastrumandC. dodecandrain the agroforestry and the urban systems may contribute to connectivity between wild and domesticated populations, while inS. purpureathis connectivity is interrupted by the clonal propagation of the species in the homegardens.

The resurgence of COVID-19 could deepen the psychological impacts of the pandemic which poses new challenges for mental health professionals. Among the actions that should be prioritized is the monitoring of the groups that have shown greater psychological vulnerability during the first stage of the pandemic. The first aim of our study is to explore the fear reactions to COVID-19 between genders during the second wave of the outbreak in Cuba. Second, establish possible predictors of fear of COVID-19 in relation to gender. Specifically, we will evaluate how anxiety related to COVID-19, health self-perception, and worry about the resurgence of COVID-19 predict fear reactions among women and men in the Cuban population. A cross-sectional online study was designed. The research was conducted between August 16 and October 18, 2020. A total of 373 people completed the online survey. A socio-demographic questionnaire, the Fear of COVID-19 Scale and the Coronavirus Anxiety Scale were used. An independent-samplest-test was conducted to compare the fear, worry, anxiety and self-perceived health scores, between genders. The relationship between those variables and fear of COVID-19, was investigated using Pearson correlation coefficient. Finally, multiple linear regression was used to evaluate the possible associations (predictors) related to fear of COVID-19. In our study, women, compared to men, presented greater fear reactions, greater concern about resurgence of COVID-19 and poorer self-perceived health. Anxiety reactions in our sample showed no differences between genders. In women, anxiety of COVID-19, worry about resurgence of COVID-19, and self-perceived health are associated with fear reactions to COVID-19. In the case of men, the self-perceived health showed no associations with fear reactions. Our results confirm the results of several related investigations during the first wave of the pandemic where women have shown greater psychological vulnerability compared to men. However, we cannot rule out that the real impact of the pandemic on mental health in men is much greater than that described by the studies conducted to date. Additional studies are needed on the psychological impact of COVID-19 on men.

In recent years the immunomodulatory actions of vitamin D, a steroid hormone, have been extensively studied. In 2020, due to the COVID-19 pandemic, the question arose as to 25(OH)D status would be related to susceptibility to SARS-CoV-2 infection, since several studies pointed out a higher prevalence and severity of the disease in populations with low levels of 25(OH)D. Thus, we investigated the 25(OH)D levels in adults “Detected” positive for SARS CoV-2 by RT-PCR (reverse transcriptase polymerase chain reaction) test, and in negative controls, “not Detected”, using the Fleury Group's examination database, in Sao Paulo, Brazil. Of a total of 14.692 people with recent assessments of 25(OH)D and RT-PCR tests for COVID-19, 2.345 were positive and 11.585 were negative for the infection. The groups did not differ in the percentage of men and women, or in the age distribution. There were no differences in the distribution of 25(OH)D between the two groups (p = 0.08); mean 25(OH)D of 28.8 ± 21.4 ng/mL and 29.6 ± 18.1 ng/mL, respectively. In the specific population studied, clinical, environmental, socioeconomic and cultural factors should have greater relevance than 25(OH)D in determining the susceptibility to COVID-19.

Graphical abstract, Highlights • Detection of cytokine storm biomarkers with mobile biosensors. • Immunosensors are made solely of cellulose modified with antibody-decorated nanoparticles. • Turnaround time under 10 min. • Detection of biomarkers in respiratory samples allows monitoring local inflammation. • Compatible with decentralized health care schemes., Decentralizing COVID-19 care reduces contagions and affords a better use of hospital resources. We introduce biosensors aimed at detecting severe cases of COVID-19 in decentralized healthcare settings. They consist of a paper immunosensor interfaced with a smartphone. The immunosensors have been designed to generate intense colorimetric signals when the sample contains ultralow concentrations of IL-6, which has been proposed as a prognosis biomarker of COVID-19. This is achieved by combining a paper-based signal amplification mechanism with polymer-filled reservoirs for dispensing antibody-decorated nanoparticles and a bespoken app for color quantification. With this design we achieved a low limit of detection (LOD) of 10−3 pg mL-1 and semi-quantitative measurements in a wide dynamic range between 10−3 and 102 pg mL-1 in PBS. The assay time is under 10 min. The low LOD allowed us to dilute blood samples and detect IL-6 with an LOD of 1.3 pg mL-1 and a dynamic range up to 102 pg mL-1. Following this protocol, we were able to stratify COVID-19 patients according to different blood levels of IL-6. We also report on the detection of IL-6 in respiratory samples (bronchial aspirate, BAS) from COVID-19 patients. The test could be easily adapted to detect other cytokines such as TNF-α and IL-8 by changing the antibodies decorating the nanoparticles accordingly. The ability of detecting cytokines in blood and respiratory samples paves the way for monitoring local inflammation in the lungs as well as systemic inflammation levels in the body.

Sapovirus is a common cause of acute gastroenteritis in all age groups. Sapovirus infections are seldom investigated in Spain, and its epidemiology in the country is not well known. The use of molecular diagnostic procedures has allowed a more frequent detection of sapoviruses in patients with diarrhea. A total of 2545 stool samples from patients with acute gastroenteritis attended from June 2018 to February 2020 at the Clinic University Hospital in Valencia, Spain, were analyzed by reverse transcription (RT) and real-time multiplex PCR (RT-PCR) to investigate the etiology of enteric infections. Sapovirus was the second enteric virus detected with a positive rate of 8%, behind norovirus (12.2%) and ahead of rotavirus (7.1%), astrovirus (4.9%) and enteric adenoviruses (2.9%). Most sapovirus infections occurred in infants and young children under 3 years of age (74%) with the highest prevalence in autumn and early winter. Coinfections were found in 25% of the patients with sapovirus diarrhea, mainly with other enteric viruses. Genotyping demonstrated the circulation of seven different genotypes during the study period, with a predominance of genotypes GI.1, GI.2, and GII.1. Phylogenetic analysis showed that genogroup GII strains form a cluster separated from genogroup GI and GV, being genotype GV.1 strains related to genotype GI.1 and GI.2 strains.

A new nuclear data library for the CASMO5 advanced lattice physics code has been generated based on the recently-released ENDF/B-VIII.0 evaluation. The ENDF/B-VIII.0 evaluation represents the state-of-the-art in nuclear data and features new evaluations from the CIELO project for 1H, 16O, 56Fe, 235U, 238U and 239Pu. A description of the library generation procedure used to process these data into the CASMO5 586 energy group structure is provided. Initial validation of the new ENDF/B-VIII.0-based library, referred to as the E8R0 library, is also presented and involves the comparison of predicted k–eff and fission rate distributions to measurements from various critical experiments. The critical experiments used in the initial validation of the E8R0 library consist of the B&W 1810 series, B&W 1484 series, DIMPLE S06A/B, and TCA reflector experiment with iron plates. The results from the initial validation indicate that the new E8R0 library provides a satisfactory performance in terms of CASMO5 predicted k–eff and fission distributions.

Many milestones in medical history rest on animal modeling of human diseases. The SARS-CoV-2 pandemic has evoked a tremendous investigative effort primarily centered on clinical studies. However, several animal SARS-CoV-2/COVID-19 models have been developed and pre-clinical findings aimed at supporting clinical evidence rapidly emerge. In this review, we characterize the existing animal models exposing their relevance and limitations as well as outline their utility in COVID-19 drug and vaccine development. Concurrently, we summarize the status of clinical trial research and discuss the novel tactics utilized in the largest multi-center trials aiming to accelerate generation of reliable results that may subsequently shape COVID-19 clinical treatment practices. We also highlight areas of improvement for animal studies in order to elevate their translational utility. In pandemics, to optimize the use of strained resources in a short time-frame, optimizing and strengthening the synergy between the preclinical and clinical domains is pivotal. © 2021 The Authors

Background: Food anaphylaxis is commonly elicited by unintentional ingestion of foods containing the allergen above the tolerance threshold level of the individual. While labeling the 14 main allergens used as ingredients in food products is mandatory in the EU, there is no legal definition of declaring potential contaminants. Precautionary allergen labeling such as “may contain traces of” is often used. However, this is unsatisfactory for consumers as they get no information if the contamination is below their personal threshold. In discussions with the food industry and technologists, it was suggested to use a voluntary declaration indicating that all declared contaminants are below a threshold of 0.5 mg protein per 100 g of food. This concentration is known to be below the threshold of most patients, and it can be technically guaranteed in most food production. However, it was also important to assess that in case of accidental ingestion of contaminants below this threshold by highly allergic patients, no fatal anaphylactic reaction could occur. Therefore, we performed a systematic review to assess whether a fatal reaction to 5mg of protein or less has been reported, assuming that a maximum portion size of 1kg of a processed food exceeds any meal and thus gives a sufficient safety margin. Methods: MEDLINE and EMBASE were searched until 24 January 2021 for provocation studies and case reports in which one of the 14 major food allergens was reported to elicit fatal or life-threatening anaphylactic reactions and assessed if these occurred below the ingestion of 5mg of protein. A Delphi process was performed to obtain an expert consensus on the results. Results: In the 210 studies included, in our search, no reports of fatal anaphylactic reactions reported below 5 mg protein ingested were identified. However, in provocation studies and case reports, severe reactions below 5 mg were reported for the following allergens: eggs, fish, lupin, milk, nuts, peanuts, soy, and sesame seeds. Conclusion: Based on the literature studied for this review, it can be stated that cross-contamination of the 14 major food allergens below 0.5 mg/100 g is likely not to endanger most food allergic patients when a standard portion of food is consumed. We propose to use the statement “this product contains the named allergens in the list of ingredients, it may contain traces of other contaminations (to be named, e.g. nut) at concentrations less than 0.5 mg per 100 g of this product” for a voluntary declaration on processed food packages. This level of avoidance of cross-contaminations can be achieved technically for most processed foods, and the statement would be a clear and helpful message to the consumers. However, it is clearly acknowledged that a voluntary declaration is only a first step to a legally binding solution. For this, further research on threshold levels is encouraged. © 2021 The Authors. Allergy published by European Academy of Allergy and Clinical Immunology and John Wiley & Sons Ltd.

The asthma stepwise treatment approach recommended is based on monitoring patients' symptoms. The Asthma Research in Children and Adolescents (ARCA) cohort was created to provide evidence about the evolution of persistent asthma. This manuscript describes the development of an electronic health tool, comprising a mobile health application for patients with asthma and its associated online platform for pediatricians to monitor them.The development process followed 7 phases: the first 5 (Conceptualization, Preparation, Assessment scheduling, Image and user interface, and Technical development) defined and designed the tool, followed by a testing phase (functionality assessment and pilot test with ARCA patients), and a last phase which evaluated usability. Since the target population was aged 6-16 years, three versions were designed within the same smartphone application: parents/proxy, children, and adolescents. The online platform for pediatricians provides real-time information from the application: patients' responses over time with color-coded charts (red/amber/green, as in traffic lights).The pilot test through semi-structured phone interviews of the first 50 participants included in the ARCA study (n = 53) detected their misunderstandings. Pediatricians were trained to emphasize that the application is free of charge and requires monthly answers. Median of the System Usability Scale scores (n = 85), ranging 0 (negative)-100 (positive), was 93 in the three age versions of the application.Technology has the capability of transforming the use of patient-reported outcomes. Describing all the development phases of a mobile health application for monitoring children and adolescents with asthma may increase the knowledge on how to design applications for young patients.

Made available in DSpace on 2020-12-10T17:36:52Z (GMT). No. of bitstreams: 0 Previous issue date: 2020-07-01 Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq) Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP) Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES) The development and advancement of nanomaterials engineering have become essential points in the goal of designing new materials with applications of particular interest. Therefore, computer simulations at the atomic level have the upper hand in being able to predict the behavior, shapes, and properties of materials. In this sense, a new theoretical methodology was developed to run a complete analysis of the morphological transformation network of nanoparticles through a roadmap, in addition to establishing a direct relationship between computational models and real particles, beginning with the surface characteristics. This procedure includes the assessment of the electronic characteristics of nanoparticles as a function of the exposed surface area contribution of each nanoparticle, and it also unravels essential questions regarding the morphological contribution to the properties of this system. For the application of this methodology, the transition-metal molybdate CdMoO4 was chosen as the probe system. A computational routine able to estimate the electronic properties of nanoparticles according to the different nanoparticle morphologies was also performed. Sao Paulo State Univ, Modeling & Mol Simulat Grp, Bauru, SP, Brazil Univ Fed Rio Grande do Norte, Dept Mat Engn, Mat Sci & Engn Postgrad Program, BR-59078970 Natal, RN, Brazil Univ Fed Pelotas, Grad Program Mat Sci & Engn, Ctr Technol Dev, BR-96010610 Pelotas, RS, Brazil Univ Fed Rio Grande do Norte, Chem Inst, BR-59078970 Natal, RN, Brazil Sao Paulo State Univ, Modeling & Mol Simulat Grp, Bauru, SP, Brazil CNPq: 432242/2018-0 CNPq: 420062/2016-5 FAPESP: 2019/08928-9 FAPESP: 2013/07296-2 CAPES: 001

During the larval stage, oestrid flies (Diptera: Oestridae) are obligate parasites, whereas during the adult stage they are free-living and do not feed. Like other cyclorrhaphous flies, oestrids undergo metamorphosis inside an opaque puparium, formed by the contracted and hardened cuticle of the third-instar larva. The present study documents the internal morphological changes taking place during metamorphosis of the sheep nasal bot fly, Oestrus ovis L., using non-invasive, micro-CT-based virtual histology and provides quantitative data of volumetric changes in specific organs. Virtual histological sections allowed visualisation of the progression and completion of the apolyses, which delimit the different intra-puparial stages, and the connection to the tracheal system of a large gas bubble, which plays an essential role during early metamorphosis. Overall, our results show that the sequence of morphological and volumetric changes in tissues and organs is similar to those found in other cyclorrhaphous flies, but they also reveal developmental differences that result in an adult vestigial digestive tract. Future studies could develop non-invasive, reliable methods for aging the intra-puparial forms of different oestrid species of veterinary importance, based on both qualitative and quantitative markers, thus improving our knowledge of their development and the efficiency of control strategies.

The full impact of the coronavirus disease 2019 (COVID-19) pandemic, caused by the severe acute respiratory syndrome coronavirus (SARS-CoV-2), on the field of hematopoietic cell transplantation (HCT) is unknown. This perspective paper reviews the following: current COVID-19 epidemiology, diagnosis, and potential therapies; care considerations unique to HCT recipients; and the concept of a learning network to assimilate emerging guidelines and best practices and to optimize patient outcomes through facilitating shared learning and experience across transplantation centers.

Oestrid flies (Diptera: Oestridae) do not feed during the adult stage, so they depend on an efficient assimilation and storage of nutrients during their parasitic larval stage. We describe the general morphology and provide volumetric data for the digestive and excretory organs of the three larval instars of the nasal bot fly Oestrus ovis L., using micro-computed tomography. The size of the digestive and excretory organs greatly increased across larval instars. In all instars, the two salivary glands were remarkably large and formed a ‘glandular band’ by coming together, but without lumina uniting, at their posterior ends. The distal region of the anterior Malpighian tubules was greatly enlarged and full of highly radio-opaque concretions. Moreover, the anatomy of O. ovis third-instar larva was compared to that of two species of, respectively, similar and different feeding habits: Cephenemyia stimulator (Clark) and Hypoderma actaeon Brauer. Whereas the general morphology and arrangement of the digestive and excretory systems of C. stimulator was similar to that of O. ovis, some differences were observed in H. actaeon: a swollen anterior region of the midgut, salivary glands shorter and not forming a ‘band’ and anterior Malpighian tubules narrowly uniform throughout their entire length.

Recently, the use of Vitamin D in high doses for treatment of several conditions, mainly autoimmune in nature, has been advocated with dubious results. Hypercalcemia is an important side effect of this intervention. Here we describe our findings in samples that presented 25(OH)D in excess of 150 ng/mL (375 nmol/L) and had 1,25(OH)2D also measured. Material and Methods: we used serum samples from our diagnostic routine, received for measurement of 25(OH)D and 1,25(OH)2D according to medical requisition. A first group (group A) included 213 samples collected up to November 2018, used Diasorin’s chemiluminescent assays for 25OHD and 1,25(OH)2D, and a second group (group B), comprising 88 samples, used the same 25(OH)D assay and LC-MS/MS method for 1,25(OH)2D. 1,25(OH)2D measurement in the group A used a chemiluminescent competitive assay (Liason XL, Diasorin). The 1,25(OH)2D LC-MS/MS assay includes a previous sample prep, extraction, derivatization and chromatrography. APCI+ is followed by SRM (Selected Reaction Monitoring) and CAD (Collision Activated Dissociation) fragmentation. Precision studies showed, between run CVs of 6.8% to 7.4% and within run of 2.9% to 5.5%. In vitro investigations testing standards and spiked samples with 25(OH)D3, 25(OH)D2, 3-epimer-25(OH)D3 and 24R,25(OH)2D3 were also used to verify possible analytical interferences in the 1,25(OH)2D LC-MS/MS. Results: in group A, 25(OH)D median was 371 ng/mL (928 nmol/L), range 154 ng/mL to 856 ng/mL; 1,25(OH)2D median of 350 pg/mL (875 pmol/L), range 41 pg/mL to 1280 pg/mL. Correlation (Spearman) between 25(OH)D and 1,25(OH)2 was r= 0.8649 (P In group A 189 samples had calcium measurement (median 9.7 mg/dL, range of 8.7 to 13.6 mg/dL), 182 creatinine (median of 0.8 mg/dL range of 0.3 to 1.8 mg/dL) and 179 PTH (median 19 pg/mL, range 5 to 68 pg/mL). In group B 75 cases had measurements of calcium (median 9.7, range 8.6 to 16.6 mg/dL), 75 of creatinine (median 0.8, range 0.3 to 2.5 mg/dL) and 75 of PTH (median 20, range 9 to 49 pg/mL). The in vitro tests showed a slight interference from 25(OH)D3, 3-epimer-25(OH)D3 and 24R,25(OH)2D3 molecules in the LC-MS/MS method. Conclusion: our results confirm data already published showing interference of high levels of 25(OH)D in 1,25(OH)2D measured by immunoassay and, in a milder way, by LC-MS/MS (1). V. Care should be taken in the interpretation of 1,25(OH)2D values in samples with high 25(OH)D values. 1. Hawkes CP, Schnellbacher S, Singh RJ, Levine MA. 25-Hydroxyvitamin D can interfere with a common assay for 1,25-dihydroxyvitamin D in vitamin D intoxication. J Clin Endocrinol Metab. 2015; 100:2883-2889.

The clinical outcomes of primary immunodeficiencies (PIDs) are greatly improved by accurate diagnosis early in life. However, it is not common to consider PIDs before the manifestation of severe clinical symptoms. Including PIDs in the nation-wide newborn screening programs will potentially improve survival and provide better disease management and preventive care in PID patients. This calls for the detection of disease biomarkers in blood and the use of dried blood spot samples, which is a part of routine newborn screening programs worldwide. Here, we developed a newborn screening method based on multiplex protein profiling for parallel diagnosis of 22 innate immunodeficiencies affecting the complement system and respiratory burst function in phagocytosis. The proposed method uses a small fraction of eluted blood from dried blood spots and is applicable for population-scale performance. The diagnosis method is validated through a retrospective screening of immunodeficient patient samples. This diagnostic approach can pave the way for an earlier, more comprehensive and accurate diagnosis of complement and phagocytic disorders, which ultimately lead to a healthy and active life for the PID patients.

Background and objectives: To compare the medium- to long-term mechanical behavior of overdentures with two different retention systems: overdentures with Locator&reg, axial retention, and vertical insertion overdentures with bar retention, used to rehabilitate edentulous maxillar. Material and Methods: This prospective study assessed patients presenting complete maxillary edentulism, rehabilitated by means of implant-supported overdentures (n = 20), 10 with Locator&reg, axial retention (ODA group) and 10 with overdentures on bars (ODB group). Patients also completed a questionnaire to determine their satisfaction with treatment. Results: The mean follow-up time in both groups was 11.4 years, with follow-up times in both groups ranging from 5 to 14 years. The ODA group suffered mechanical complications such as retention loss, need for nylon retention insert changes, resin fracture, and need for relining. In the ODB group, prosthetic dental wear, screw loosening, and complete prosthetic failure were more common. A total of 19 implants failed (23.8%), of these, 11 were in the ODA group (failure rate = 27.5%) and eight in the ODB group (failure rate = 20%). The patient satisfaction questionnaire obtained a mean score of 7.9 out of 10 in the ODA group, and 9.75 in the ODB group. Conclusions: in rehabilitations of edentulous maxillar by means of implant-supported overdentures, both the systems assessed were shown to be effective in the medium to long term. Patients expressed a high level of satisfaction with the treatments received.

In this contribution, we present an experimental and theoretical investigation of the role of counter-ions in the crystal morphology, surface structure, and photocatalytic activity of hierarchical ZnO nanostructures. The effect of zinc precursor (nitrate, acetate and, sulfate) along the synthesis of ZnO nanostructures grown directly onto a substrate by means of a simple hydrothermal method was analyzed in detail. Scanning electron microscopy images showed a preferential growth of ZnO nanostructures along the c-axis, with a slight reduction in the orientation depending on the choice of the Zn source. Theoretical calculations based on the Wulff theory allowed us to better understand the morphological changes and directly relate the photocatalytic performance at the different exposed surfaces of the as-observed crystal shapes. Our results showed that photocatalytic activities in the discoloration of organic dyes became superior for hierarchical ZnO nanostructures obtained from zinc nitrate. This finding was explained by X-ray photoelectron and photoluminescence spectroscopies, which revealed that in addition to, the attached counter-ions and the abundance of carboxylate groups and organic residuals on ZnO surfaces, the presence of surface defects are determinant to enhance the photocatalytic performance of the material.

Breast cancer is a heterogeneous disease. In clinical practice, tumors are classified as hormonal receptor positive, Her2 positive and triple negative tumors. In previous works, our group defined a new hormonal receptor positive subgroup, the TN-like subtype, which had a prognosis and a molecular profile more similar to triple negative tumors. In this study, proteomics and Bayesian networks were used to characterize protein relationships in 96 breast tumor samples. Components obtained by these methods had a clear functional structure. The analysis of these components suggested differences in processes such as mitochondrial function or extracellular matrix between breast cancer subtypes, including our new defined subtype TN-like. In addition, one of the components, mainly related with extracellular matrix processes, had prognostic value in this cohort. Functional approaches allow to build hypotheses about regulatory mechanisms and to establish new relationships among proteins in the breast cancer context., PLoS ONE, 15 (6), ISSN:1932-6203

Made available in DSpace on 2020-12-10T17:01:07Z (GMT). No. of bitstreams: 0 Previous issue date: 2019-12-01 Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq) Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES) Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP) Generalitat Valencia The density functional theory has become increasingly common as a methodology to explain the properties of crystalline materials because of the improvement in computational infrastructure and software development to perform such computational simulations. Although several studies have shown that the characteristics of certain classes of materials can be represented with great precision, it is still necessary to improve the methods and strategies in order to achieve more realistic computational modeling. In the present work, strategies are reported in a systematic way for the accurate representation of crystalline systems. The crystalline compound chosen for the study as a case test was BaMoO4, both because of its potential technological application and because of the low accuracy of the simulations previously reported in the literature. The computational models were carried out with the B3LYP and WC1LYP functionals selected from an initial set containing eight hybrid functionals in conjunction with an all-electron basis set. Two different strategies were applied for improving the description of the initial models, both involving atomic basis set optimization and Hartree-Fock exchange percentage adjustment. The results obtained with the two strategies show a precision of structural parameters, band gap energy, and vibrational properties never before presented in theoretical studies of BaMoO4. Finally, a flowchart of good calculation practices is elaborated. This can be of great value for the organization and conduction of calculations in new research. Univ Fed Rio Grande do Norte, LSQM Lab Chem Synth Mat, Natal, RN, Brazil Sao Paulo State Univ, Modeling & Mol Simulat Grp CDMF, BR-17033360 Bauru, SP, Brazil Univ Fed Pelotas, Dept Phys, BR-96010610 Pelotas, RS, Brazil UJI, Dept Analyt & Phys Chem, Castellon de La Plana 12071, Spain Univ Fed Sao Carlos, Chem Dept CDMF, POB 14801-907, Sao Carlos, SP, Brazil Sao Paulo State Univ, Modeling & Mol Simulat Grp CDMF, BR-17033360 Bauru, SP, Brazil CNPq: 432242/2018-0 CAPES: 787027/2013 CAPES: 8881.068492/2014-01 FAPESP: 2013/07296-2 FAPESP: 2016/07476-9 Generalitat Valencia: 2018/064

The metal alloys used for prostheses with high mechanical requirements are bioinerts, it means they have low integration with bone tissue, therefore, bioactive coatings are used in order to improve this integration. Hydroxyapatite is one of the most studied materials for this application with good results, however, sometimes there are problems due to wear or tear of the coating leading prostheses loss. Tricalcium phosphate, Ca3(PO4)2, in its different phases shows osteoconductivity and higher solubility than hydroxyapatite, however, few studies have been carried out to determine its behavior as a coating for this type of applications. In this work, a study of the behavior of tricalcium phosphate as a coating on Ti6Al4V substrates obtained by flame spraying was carried out. As raw material were used tricalcium phosphate powders obtained by precipitation from calcium nitrate and ammonium phosphate dihydrogen solution, and subsequent calcination at 1,100°C. The Ca/P molar ratio obtained is 1.48 and the only present crystalline phase is beta -tricalcium phosphate. The coatings obtained have alpha tricalcium phosphate as only crystalline phase, they have compact morphology with low porosity and good wettability with the substrate, which is an index of good adhesion and good mechanical behavior. The transformation from beta- to alpha- tricalcium phosphate is product of the high temperatures used in the process, which are higher than 1,125°C where this transformation occurs.

Tungsten carbide is used in the production of cutting tools for steel and as protection against wear due to its extremely high hardness. High speed oxygen fuel spraying process has been widely used to deposit WC-Co coatings. However, the decomposition and oxidation of WC-Co has been reported during the process, where carbon and tungsten are released, resulting in the formation of an amorphous matrix with the cobalt of the compound. This is attributed to the high heating and cooling rates suffered by the raw material. An alternative method is the thermal spray by flame, which allows controlling the working temperature and the residence time of the particles in the hot flame, avoiding the decomposition of tungsten carbide, on the other hand, it is a versatile and a low cost method. In this study projection parameters of a WC-18Co coating sprayed with a thermal flame spraying process from a commercial feedstock powder were determined to decide the conditions under which compact coatings are obtained with low porosity, avoiding dissociation of the tungsten carbide. The composition of the powders and substrates was determined by X-ray fluorescence microscopy and optical emission, respectively, X-ray diffraction studies were performed to characterize compositions and microstructures the coatings sprayed; the morphology was by scanning electron microscope. It was found that the best condition for this type of coatings is a neutral flame at a projection distance of 12 cm.

Zirconia, alumina and ceria powders were agglomerated, by granulator disk, to be used as raw material in the manufacture of coatings on red clay substrates by flame spray. Three mixtures of different compositions were made to determine which of them produces the most homogeneous and best bonded coatings. Likewise, the phase transformations that occur in the thermal spraying process were evaluated. The morphology and microstructure of the powders and coatings were determined by scanning electron microscopy and X-ray diffraction, respectively. Bimodal coatings were obtained, preserving the nanometric structure of the powders, homogeneous, low porosity and good adhesion.

Reduction of carbon dioxide in aqueous electrolytes at single-crystal MoS_2 or thin-film MoS_2 electrodes yields 1-propanol as the major CO_2 reduction product, along with hydrogen from water reduction as the predominant reduction process. Lower levels of formate, ethylene glycol, and t-butanol were also produced. At an applied potential of −0.59 V versus a reversible hydrogen electrode, the Faradaic efficiencies for reduction of CO_2 to 1-propanol were ∼3.5% for MoS2single crystals and ∼1% for thin films with low edge-site densities. Reduction of CO_2 to 1-propanol is a kinetically challenging reaction that requires the overall transfer of 18 e– and 18 H+ in a process that involves the formation of 2 C–C bonds. NMR analyses using ^(13)CO_2 showed the production of ^(13)C-labeled 1-propanol. In all cases, the vast majority of the Faradaic current resulted in hydrogen evolution via water reduction. H_2S was detected qualitatively when single-crystal MoS_2 electrodes were used, indicating that some desulfidization of single crystals occurred under these conditions.

Particle conservation, otherwise known as particle balance, is one of the main properties to examine when considering any transport discretization. In the past, particle conservation has been examined for the ‘Flat Source’ (FS) approximation used in the Method of Characteristics (MOC) for isotropic and anisotropic sources. The work presented here extends one of the necessary constraints for particle conservation to the recent ‘Linear Source’ (LS) approximation in the MOC for isotropic and anisotropic sources. As a result, direction-dependent track renormalization and centroids are examined. A new LS MOC set of equations is derived for problems involving anisotropic sources in which the zeroth-order angular moment of the source possesses spatially-linear expansion coefficients and satisfies particle conservation if direction-dependent track renormalization and centroids are employed. Numerical results are presented which verify that the FS and LS MOC satisfy particle conservation for problems involving isotropic and anisotropic sources by considering a simple pin cell test problem. In addition, results from a set of full-core eigenvalue calculations, which make use of the anisotropic source option, are presented and compared to evaluate the impact of using either direction dependent or direction independent track renormalization (and centroids).

It has been well established that histone and DNA modifications are critical to maintaining the equilibrium between pluripotency and differentiation during early embryogenesis. Mutations in key regulators of DNA methylation have shown that the balance between gene regulation and function is critical during neural development in early years of life. However, there have been no identified cases linking epigenetic regulators to aberrant human development and fetal demise. Here, we demonstrate that a homozygous inactivating mutation in the histone deacetylase SIRT6 results in severe congenital anomalies and perinatal lethality in four affected fetuses. In vitro, the amino acid change at Asp63 to a histidine results in virtually complete loss of H3K9 deacetylase and demyristoylase functions. Functionally, SIRT6 D63H mouse embryonic stem cells (mESCs) fail to repress pluripotent gene expression, direct targets of SIRT6, and exhibit an even more severe phenotype than Sirt6-deficient ESCs when differentiated into embryoid bodies (EBs). When terminally differentiated toward cardiomyocyte lineage, D63H mutant mESCs maintain expression of pluripotent genes and fail to form functional cardiomyocyte foci. Last, human induced pluripotent stem cells (iPSCs) derived from D63H homozygous fetuses fail to differentiate into EBs, functional cardiomyocytes, and neural progenitor cells due to a failure to repress pluripotent genes. Altogether, our study described a germline mutation in SIRT6 as a cause for fetal demise, defining SIRT6 as a key factor in human development and identifying the first mutation in a chromatin factor behind a human syndrome of perinatal lethality.

Oestrid flies (Diptera: Oestridae) do not feed during the adult stage as they acquire all necessary nutrients during the parasitic larval stage. The adult mouthparts and digestive tract are therefore frequently vestigial; however, morphological data on the alimentary canal in adult oestrid flies are scarce and a proper visualization of this organ system within the adult body is lacking. The present work visualizes the morphology of the alimentary canal in adults of two oestrid species, Oestrus ovis L. and Hypoderma lineatum (de Villiers), with the use of non-invasive micro-computed tomography (micro-CT) and compares it with the highly developed alimentary canal of the blow fly Calliphora vicina Robineau-Desvoidy (Diptera: Calliphoridae). Both O. ovis and H. lineatum adults showed significant reductions of the cardia and the diameter of the digestive tract, an absence of the helicoidal portion of the midgut typical of other cyclorrhaphous flies, and a lack of crop and salivary glands. Given the current interest in the alimentary canal in adult dipterans in biomedical and developmental biology studies, further understanding of the morphology and development of this organ system in adult oestrids may provide valuable new insights in several areas of research.

Introduction Critical illness in paediatric patients includes acute conditions in a healthy child as well as exacerbations of chronic disease, and therefore these situations must be clinically managed in Critical Care Units. The role of the paediatric nurse is to ensure the comfort of these critically ill patients. To that end, instruments are required that correctly assess critical comfort. Objective To describe the process for validating the content of a paediatric critical comfort scale using mixed-method research. Material and methods Initially, a cross-cultural adaptation of the Comfort Behaviour Scale from English to Spanish using the translation and back-translation method was made. After that, its content was evaluated using mixed method research. This second step was divided into a quantitative stage in which an ad hoc questionnaire was used in order to assess each scale's item relevance and wording and a qualitative stage with two meetings with health professionals, patients and a family member following the Delphi Method recommendations. Results All scale items obtained a content validity index >0.80, except physical movement in its relevance, which obtained 0.76. Global content scale validity was 0.87 (high). During the qualitative stage, items from each of the scale domains were reformulated or eliminated in order to make the scale more comprehensible and applicable. Conclusions The use of a mixed-method research methodology during the scale content validity phase allows the design of a richer and more assessment-sensitive instrument.

Resumen Introduccion La enfermedad critica en el paciente pediatrico incluye desde una patologia aguda en un nino sano a una agudizacion de una enfermedad cronica, hecho que ha conllevado centrar su atencion clinica en las Unidades de Cuidados Intensivos Pediatricos. El rol del/la enfermero/a pediatrico/a se centra tambien en promover el confort en estos pacientes criticos. Por este motivo, es necesario disponer de instrumentos de medida que permitan un correcto sensado del grado de confort. Objetivo Describir el proceso de validacion de contenido de una escala de confort critico pediatrico mediante el empleo de una metodologia mixta. Material y metodos Se realizo una adaptacion transcultural del ingles al espanol mediante el metodo de traduccion-retraduccion de la Comfort Behavior Scale. Posteriormente, se valido el contenido de la misma mediante una metodologia mixta. Esta segunda etapa se dividio en una fase cuantitativa empleando un cuestionario ad hoc donde se valoro la relevancia/pertinencia y el redactado de cada dominio/item de la escala y en una cualitativa donde se realizaron dos reuniones con profesionales sanitarios, pacientes y un familiar siguiendo las recomendaciones de la metodologia Delphi. Resultados Todos los items y dominios obtuvieron un indice de validez de contenido >0,80, exceptuando el movimiento fisico, en su relevancia, que obtuvo un 0,76. El indice global de validez de contenido de la escala fue de 0,87 (elevado). Durante la fase cualitativa se reformularon y/o eliminaron items de cada uno de los dominios de la escala para hacerla mas comprensible y aplicable. Conclusiones El empleo de una metodologia mixta de validacion de contenido otorga riqueza y sensibilidad evaluatoria al instrumento a disenar.

Cancer cells can exhibit altered dependency on specific metabolic pathways and targeting these dependencies is a promising therapeutic strategy. Triple-negative breast cancer (TNBC) is an aggressive and genomically heterogeneous subset of breast cancer that is resistant to existing targeted therapies. To identify metabolic pathway dependencies in TNBC, we first conducted mass spectrometry–based metabolomics of TNBC and control cells. Relative levels of intracellular metabolites distinguished TNBC from nontransformed breast epithelia and revealed two metabolic subtypes within TNBC that correlate with markers of basal-like versus non-basal–like status. Among the distinguishing metabolites, levels of the cellular redox buffer glutathione were lower in TNBC cell lines compared to controls and markedly lower in non-basal–like TNBC. Significantly, these cell lines showed enhanced sensitivity to pharmacologic inhibition of glutathione biosynthesis that was rescued by N-acetylcysteine, demonstrating a dependence on glutathione production to suppress ROS and support tumor cell survival. Consistent with this, patients whose tumors express elevated levels of γ-glutamylcysteine ligase, the rate-limiting enzyme in glutathione biosynthesis, had significantly poorer survival. We find, further, that agents that limit the availability of glutathione precursors enhance both glutathione depletion and TNBC cell killing by γ-glutamylcysteine ligase inhibitors in vitro. Importantly, we demonstrate the ability to this approach to suppress glutathione levels and TNBC xenograft growth in vivo. Overall, these findings support the potential of targeting the glutathione biosynthetic pathway as a therapeutic strategy in TNBC and identify the non-basal-like subset as most likely to respond. Mol Cancer Ther; 17(1); 264–75. ©2017 AACR.

Aims Information on the impact of insulin therapy before pancreas donation on pancreas outcomes is scarce. We aim to explore the influence of insulin therapy before donation on recipient and pancreas graft survival. Methods Registry study including 12,841 pancreas recipients from the OPTN/UNOS registry performed between 2000 and 2017. Inverse probability of treatment weighting (IPTW) was used to account for covariate imbalance between recipients from a donor with and without insulin requirements. Results A total of 7765 (60%) patients received a pancreas from a donor with insulin before donation (IBD). Pancreas graft survival (death-censored) was similar between recipients from IBD and non-IBD donors at 1, 5 and 10 years (89% vs 89%, 78% vs 79 and 69% vs 70%, respectively, P = 0.35). Recipients from IBD donors presented a similar 90-days pancreas graft survival. After IPTW weighting, IBD donors were neither associated with any post-transplant surgical complication (HR 1.11 [95% CI 0.98–1.24], P = 0.06), nor with risk for recipient death (HR 0.94 [95% CI 0.85–1.04], P = 0.26), nor pancreas graft failure (HR 1.06 [95% CI 0.98–1.16], P = 0.15). Conclusions Insulin therapy before donation in accepted pancreas donors was not associated, per se, with an impaired pancreas graft and patient survival.

A stability analysis of the CMFD, partial-current CMFD (pCMFD), and Linear Prolongation CMFD (lpCMFD) acceleration schemes is performed in conjunction with moment-based, spatially-linear discretizations applied to the S N transport equation. The evaluation of the spectral radius is performed over a range of scattering ratios, optical thicknesses, and the number of fine-cells per coarse-mesh. Numerical results are presented which verify the analysis and implementation. The theoretical spectral radius from the stability analysis is verified by comparisons to estimated values from the numerical solution of a one-dimensional transport problem. Results indicate very similar stability behavior between the CMFD, pCMFD, and lpCMFD-accelerated LD and LC spatial discretization schemes.

Deep knowledge on electronic and structural properties allows building electronic and optical devices for specific applications, such as light emitting diodes, laser transistors, gas sensors and solar cells. In this work, we present a discussion about the local and global distortions on the structural and electronic levels for undoped and Tb/Yb co-doped BaZrO3 (BZO), synthesized via microwave assisted hydrothermal method. A structural investigation demonstrates that the main crystalline phase in all preparations is the cubic BaZrO3, associated with low intensity minority phases, such as BaCO3 and KCl, mainly when the doping concentration increases. Raman spectroscopy results presented vibrational modes associated with secondary structures and with the distortions in the lattice induced by the Tb3+ and Yb3+ ions. The particles size decreased, and they became irregularly shaped as a function of the doping ions concentration. X-ray absorption near edge structure (XANES) analysis around the Zr-LII and LIII edges showed through the B/A ratio, the doping ions induce distortions in the ZrO6 clusters. This last effect indeed can be interpreted by application of crystalline field effects associated to spin-orbit coupling on energy levels for modified Zr environments by the presence of Tb/Yb ions. Typical Tb3+ and Yb3+ transitions were assigned in photoluminescence spectra confirming the dopant incorporation in the host lattice. The comprehension of structural end electronic features on the crystalline field establishes a solid basis for further studies of co-doped BZO in optical applications.

The interaction processes of water movement and environment have several aspects important to engineering and geology, which motivate a large amount of research all over the world. As computers with larger capacity become available and affordable, several simplifications used in the past have become meaningless, and nonlinear complex phenomena like unsaturated flow can be processed in affordable machines. The reduction of water flow capacity of filters and drains in embankments due to unsaturated zones, and the environmental problems of remediation of contaminated zones in porous rock masses at the vadose zone are examples of special problems in which advanced modeling should be applied to avoid misleading conclusions or dreadful consequences. The unsaturated flux can also be important in understanding the influence of humidity in the bowing phenomenon in calcitic marbles, since laboratory tests have shown different evolutions of this pathology in partially saturated samples and in completely wet or dry samples. Moreover, this formulation also has important application in building envelope modeling, like in evaporative roofs which enhance thermal comfort in hot weather. To increase the understanding of unsaturated problems, this paper presents a finite element formulation for applications in unsaturated flow in stiff porous media, like sedimentary rocks or concrete. The formulation is based on Richards’ equation for one-dimensional flows and it includes a linear interpolation of suction, as well as an arbitrary implicit parameter.

In the present study, a batch mode procedure has been developed to remove pesticides from beeswax coming from bee farms. The beeswax is treated by an Extraction Process with methanol at 65 °C followed by an Adequation Process with water at 70 °C. This procedure can reduce the beeswax contamination load by values of around 80% – 90% for the acaricides usually present in beeswax such as Coumaphos, Chlorfenvinphos, tau-Fluvalinate and Acrinathrin, at concentration ranges of 1800 – 2600 μ g/kg, 140 – 300 μ g/kg, 100 – 300 μ g/kg and 160 – 470 μ g/kg, respectively. This process is also able to eliminate other pesticides, such as Amitraz, which are typically present in beeswax samples at high concentrations. Similarly, it is efficient in removing further compounds such as Propiconazole, Bromopropylate, Chlorpyrifos, Cypermethrin, Diazinon and Fenamiphos, which are present at lesser quantities depending on their origin and surrounding pesticide treatment history. The procedure’s operating parameters were atmospheric pressure, a 20 °C – 70 °C temperature range and 200 rpm. Up to 80% of the methanol used in the extraction was recycled and the waste generated was easy to manage. The quality of the decontaminated beeswax obtained has similar properties to those of virgin beeswax and can be used to manufacture ecological hives or galenic formulations. Beeswax quantities of 1, 20 and 75 kg were treated to determine the optimal operating conditions that would make it possible to extend the process to the industrial scale. All the equipment utilized (e.g. agitated tanks, temperature control, centrifuges and distillation equipment) are basic tools commonly used in the chemical industry.