Hierarchical Virtual Screening and Binding Free Energy Prediction of Potential Modulators of Aedes Aegypti Odorant-Binding Protein 1

The Aedes aegypti mosquito is the main hematophagous vector responsible for arbovirus transmission in Brazil. The disruption of A. aegypti hematophagy remains one of the most efficient and least toxic methods against these diseases and, therefore, efforts in the research of new chemical entities with repellent activity have advanced due to the elucidation of the functionality of the olfactory receptors and the behavior of mosquitoes. With the growing interest of the pharmaceutical and cosmetic industries in the development of chemical entities with repellent activity, computational studies (e.g., virtual screening and molecular modeling) are a way to prioritize potential modulators with stereoelectronic characteristics (e.g., pharmacophore models) and binding affinity to the AaegOBP1 binding site (e.g., molecular docking) at a lower computational cost. Thus, pharmacophore- and docking-based virtual screening was employed to prioritize compounds from Sigma-Aldrich (R) (n = 126,851) and biogenic databases (n = 8766). In addition, molecular dynamics (MD) was performed to prioritize the most potential potent compounds compared to DEET according to free binding energy calculations. Two compounds showed adequate stereoelectronic requirements (QFIT > 81.53), AaegOBP1 binding site score (Score > 42.0), volatility and non-toxic properties and better binding free energy value (Delta G < -24.13 kcal/mol) compared to DEET ((N,N-diethyl-meta-toluamide)) (Delta G = -24.13 kcal/mol)

Investigations on Effective Electromagnetic and Gravitational Scenarios

The work aims effective and low-dimensional systems. Some different contexts involving gravitational and electromagnetic interactions are investigated. The electromagnetic one approaches bosonic and fermionic Effective Quantum Field Theories non-minimally coupled in three spacetime dimensions submitted to the expansion of Foldy-Wouthuysen Transformation, what generates (non-)relativistic corrections. A study of the effects of an external electromagnetic field derived from the Maxwell-Chern-Simons Electrodynamics on the obtained interactions are executed, as well as the impact produced by the dimensional reduction on expanded higher dimensional fermionic system in comparison to the low-dimensional one. In the scenario of gravitational effective model, scalar and fermionic particle scatterings reveal inter-particles interactions beyond monopole-monopole, leading to velocity and spin contributions, and the results are compared to a modified Electrodynamics effective model. A non-perturbative model resourcing to Casual Dynamics Triangulation data is adopted to serve as consistency check of the potentials resultants. Low-dimensional Maxwell-Higgs effective models with modified kinetic terms are studied, submitting them to a Bogomol'nyi prescription-type for calculation of inferior (non-trivial) bound energy and the self-dual equations. Vortex solutions for gauge field non-specified by an ansatz are achieved and their topological feature detailed

NASirt: AutoML based learning with instance-level complexity information

Designing adequate and precise neural architectures is a challenging task, often done by highly specialized personnel. AutoML is a machine learning field that aims to generate good performing models in an automated way. Spectral data such as those obtained from biological analysis have generally a lot of important information, and these data are specifically well suited to Convolutional Neural Networks (CNN) due to their image-like shape. In this work we present NASirt, an AutoML methodology based on Neural Architecture Search (NAS) that finds high accuracy CNN architectures for spectral datasets. The proposed methodology relies on the Item Response Theory (IRT) for obtaining characteristics from an instance level, such as discrimination and difficulty, and it is able to define a rank of top performing submodels. Several experiments are performed in order to demonstrate the methodology's performance with different spectral datasets. Accuracy results are compared to other benchmarks methods, such as a high performing, manually crafted CNN and the Auto-Keras AutoML tool. The results show that our method performs, in most cases, better than the benchmarks, achieving average accuracy as high as 97.40%.Comment: to be publishe

Primary Total Elbow Arthroplasty in the Treatment of Complex Elbow Fracture: A Case Report

Introduction: Some elbow fractures are very complex with inadequate bone stock, so it is not possible to perform a stable fixation. However, loss of basic elbow function can severely affect daily living activities. There are few alternatives to internal fixation, but arthroplasty can be a reasonable option. The aim of this case report is to evaluate the role of primary total elbow arthroplasty in the treatment of complex elbow fractures. Case study: A 54-year-old male patient presented at our emergency department in the sequence of a motorcycle accident, which caused an open fracture of the left elbow, classified as type IIIB of Gustilo and Anderson. The X-ray showed comminuted fractures of distal humerus and proximal ulna with bone loss from both epiphysis. He started antibiotherapy and was submitted to immediate surgical debridement, provisional fixation with an external fixator and skin closure. The external fixator was removed 2 months after, when the patient presented with great elbow instability. The X-ray and the Computed Tomography showed signals of malunion and bone loss, which prevented any kind of fixation. Therefore, 3 months after, the patient was submitted to elbow joint replacement. A posterior approach was used, in which the triceps was reflected and was applied a linked arthroplasty - Coonrad-Morrey total elbow arthroplasty. On the second week after surgery, passive motion was started and by the fourth week, progressed to active motion. Six months after, he presented without significant pain and with a range of motion of 0° to 135º. Conclusions: Although rarely used, total elbow arthroplasty may be the choice in selected patients with elbow fractures with loss of bone. As shown in this case, this treatment can lead to a satisfactory functional recovery. Despite having some complications, more recent studies encourage its use in the future

Early Cambrian U-Pb zircon age and Hf-isotope data from the Guasayán pluton, Sierras Pampeanas, Argentina: implications for the northwestern boundary of the Pampean arc

An Early Cambrian pluton, known as the Guasayán pluton, has been identified in the central area of Sierra de Guasayán, northwestern Argentina. A U?Pb zircon Concordia age of 533 ± 4 Ma was obtained by LA-MC-ICP-MS and represents the first report of robustly dated Early Cambrian magmatism for the northwestern Sierras Pampeanas. The pluton was emplaced in low-grade metasedimentary rocks and its magmatic assemblage consists of K-feldspar (phenocrysts) + plagioclase + quartz + biotite, with zircon, apatite, ilmenite, magnetite and monazite as accessory minerals. Geochemically, the granitic rock is a metaluminous subalkaline felsic granodiorite with SiO2 = 69.24%, Na2O+ K2O = 7.08%, CaO = 2.45%, Na2O/ K2O = 0.71 and FeO/MgO = 3.58%. Rare earth element patterns show moderate slope (LaN/YbN = 8.05) with a slightly negative Eu anomalies (Eu/Eu* = 0.76). We report the first in situ Hf isotopes data (εHft = -0.12 to -4.76) from crystallized zircons in the Early Cambrian granites of the Sierras Pampeanas, helping to constrain the magma source and enabling comparison with other Pampean granites. The Guasayán pluton might provide a link between Early Cambrian magmatism of the central Sierras Pampeanas and that of the Eastern Cordillera, contributing to define the western boundary of the Pampean paleo-arc.Fil: Dahlquist, Juan Andrés. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Centro de Investigaciones en Ciencias de la Tierra. Universidad Nacional de Córdoba. Facultad de Ciencias Exactas Físicas y Naturales. Centro de Investigaciones en Ciencias de la Tierra; ArgentinaFil: Verdecchia, Sebastián Osvaldo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Centro de Investigaciones en Ciencias de la Tierra. Universidad Nacional de Córdoba. Facultad de Ciencias Exactas Físicas y Naturales. Centro de Investigaciones en Ciencias de la Tierra; ArgentinaFil: Baldo, Edgardo Gaspar Agustín. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Centro de Investigaciones en Ciencias de la Tierra. Universidad Nacional de Córdoba. Facultad de Ciencias Exactas Físicas y Naturales. Centro de Investigaciones en Ciencias de la Tierra; ArgentinaFil: Basei, Miguel A. S.. Universidade Do Brasilia. Instituto de Geociencias; BrasilFil: Alasino, Pablo Horacio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Regional de Investigaciones Científicas y Transferencia Tecnológica de La Rioja. - Universidad Nacional de La Rioja. Centro Regional de Investigaciones Científicas y Transferencia Tecnológica de La Rioja. - Universidad Nacional de Catamarca. Centro Regional de Investigaciones Científicas y Transferencia Tecnológica de La Rioja. - Secretaría de Industria y Minería. Servicio Geológico Minero Argentino. Centro Regional de Investigaciones Científicas y Transferencia Tecnológica de La Rioja. - Provincia de La Rioja. Centro Regional de Investigaciones Científicas y Transferencia Tecnológica de La Rioja; ArgentinaFil: Uran, Gimena Mariel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Regional de Investigaciones Científicas y Transferencia Tecnológica de La Rioja. - Universidad Nacional de La Rioja. Centro Regional de Investigaciones Científicas y Transferencia Tecnológica de La Rioja. - Universidad Nacional de Catamarca. Centro Regional de Investigaciones Científicas y Transferencia Tecnológica de La Rioja. - Secretaría de Industria y Minería. Servicio Geológico Minero Argentino. Centro Regional de Investigaciones Científicas y Transferencia Tecnológica de La Rioja. - Provincia de La Rioja. Centro Regional de Investigaciones Científicas y Transferencia Tecnológica de La Rioja; ArgentinaFil: Rapela, Carlos Washington. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Investigaciones Geológicas. Universidad Nacional de La Plata. Facultad de Ciencias Naturales y Museo. Centro de Investigaciones Geológicas; ArgentinaFil: da Costa Campos Neto, Mario. Universidade de Sao Paulo; BrasilFil: Zandomeni, Priscila Soledad. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Centro de Investigaciones en Ciencias de la Tierra. Universidad Nacional de Córdoba. Facultad de Ciencias Exactas Físicas y Naturales. Centro de Investigaciones en Ciencias de la Tierra; Argentin

Síndrome de transfusão feto-fetal: neurodesenvolvimento de lactentes tratados com cirurgia a laser

To assess the neurodevelopmental functions of survivors of twin-twin transfusion syndrome (TTTS) treated by fetoscopic laser coagulation (FLC), during the first year of life, comparing them to a control group; and to verify the influence of specific variables on neurodevelopment. Method This was a prospective, longitudinal study. The sample comprised 33 monochorionic diamniotic twins who underwent FLC for treatment of TTTS and 22 full-term infants of single-fetus pregnancies. Bayley Scales of Infant and Toddler Development Screening Test were used for evaluation. Prenatal, perinatal and postnatal information were obtained. Results There was an increased frequency of infants in the TTTS group with inadequate performance compared to the control group. The identified variables (fetal donor, low economic income and cardiorespiratory disease) negatively impacted expressive communication and fine motor skills. Conclusion Although through follow-up is recommended in all TTTS survivors, particular attention is required for the high-risk group as defined in this study744307313Avaliar o desenvolvimento neurológico de sobreviventes da sindrome de transfusão feto-fetal (STFF) submetidos à coagulação a laser por fetoscopia (CLF), durante o primeiro ano de vida, comparando estes ao grupo controle; e verificar a influência de variáveis específicas no desenvolvimento. Método Tratou-se de estudo prospectivo, longitudinal. A amostra foi composta por 33 gêmeos diamnióticos monocoriônicos submetidos à CLF para tratamento da STFF e 22 lactentes a termo de gestação única. Bayley Scales of Infant and Toddler Development Screening Test foram utilizadas para avaliação. Informações pré-natal, perinatal e pós-natal foram coletadas. Resultados Houve maior número de lactentes com desempenho inadequado no grupo STFF do que no controle. As variáveis identificadas (feto doador, baixa renda econômica e doença cárdio-respiratória) influenciaram negativamente a comunicação expressiva e as habilidades motoras finas. Conclusão Embora o acompanhamento seja recomendado para todos lactentes com STFF, especial atenção deve ser dada àqueles que apresentam fatores de risc

A interface percepção ambiental e geomorfologia no estudo da praia de Caúra em São José de Ribamar-MA

A interface percepção ambiental e geomorfologia noestudo da praia de Caúra em São José de Ribamar-M