DP4+App: Finding the Best Balance between Computational Cost and Predictive Capacity in the Structure Elucidation Process by DP4+. Factors Analysis and Automation.

DP4+ is one of the most popular methods for the structure elucidation of natural products using NMR calculations. While the method is simple and easy to implement, it requires a series of procedures that can be tedious, coupled with the fact that its computational demand can be high in certain cases. In this work, we made a substantial improvement to these limitations. First, we deeply explored the effect of molecular mechanics architecture on the DP4+ formalism (MM-DP4+). In addition, a Python applet (DP4+App) was developed to automate the entire process, requiring only the Gaussian NMR output files and a spreadsheet containing the experimental NMR data and labels. The script is designed to use the statistical parameters from the original 24 levels of theory (employing B3LYP/6-31G* geometries) and the new 36 levels explored in this work (over MMFF geometries). Furthermore, it enables the development of customizable methods using any desired level of theory, allowing for a free choice of test molecules.

Internações por fraturas do fêmur em crianças e adolescentes no Brasil / Hospitalizations for femur fractures in Brazilian children and adolescents / Hospitalizaciones por fracturas de fémur en niños y adolescentes en Brasil

As fraturas do fêmur na faixa pediátrica representam uma parcela importante dos diagnósticos primários em crianças vítimas de lesões traumáticas múltiplas, contribuindo para a morbidade na faixa etária e custos ao sistema de saúde, porém, poucos estudos no país se debruçaram sobre esse agravo. O objetivo deste estudo foi caracterizar internações por fraturas de fêmur em crianças, descrevendo sua incidência, custos e letalidade por estados do Brasil. Trata-se de um estudo ecológico, com base em dados do Sistema de Informações Hospitalares (SIH/SUS), incluindo indivíduos com idade entre 0 e 19 anos que foram internados no Sistema Único de Saúde (SUS) do Brasil entre janeiro de 2009 e dezembro de 2020 por causa de fratura de fêmur. Foram registradas por ano, em média, 11.204 internações de crianças com fratura de fêmur no SUS. A média anual de óbitos foi de 35,2, revelando letalidade de 0,32%. A região Sul apresentou a maior incidência relativa: 23,06 internações a cada cem mil crianças; e maior taxa de letalidade: 0,42%. A faixa etária com maior incidência relativa foi de 15 aos 19 anos, tendo 31,03 internações a cada cem mil (RP = 3,34), seguida pela de 1 aos 4 anos: 15,19 a cada cem mil (RP = 1,63). Há predomínio de incidência em meninos em relação às meninas em todas as faixas etárias (RP = 2,77). O custo médio anual para o Sistema Único de Saúde foi de R$ 17.432.079,69. As fraturas do fêmur em crianças apresentaram incidência de 18 casos para cada cem mil indivíduos na faixa pediátrica, próxima à registrada em outros países. Porém, a letalidade encontrada foi mais baixa do que em outros estudos.

Femur fractures in children and adolescents represent an important portion of the primary diagnoses in children victims of multiple traumatic injuries, contributing to morbidity in this age group and costs to the health system; however, few studies in Brazil have focused on this issue. Hence, this study sought to characterize hospitalizations for femur fractures in children, describing their incidence, costs and lethality per Brazilian state. An ecological study was conducted with data collected from the Hospital Information System (SIH/SUS), including individuals aged between 0 and 19 years who were admitted to the Unified Health System (SUS) between January 2009 and December 2020, due to femur fracture. An average of 11,204 hospitalizations of children with femur fracture were registered per year in the SUS. Annual average of deaths was 35.2, with a lethality rate of 0.32%. Southern Brazil showed the highest relative incidence: 23.06 hospitalizations per 100,000 children. Adolescents aged between 15 and 19 years presented the highest relative incidence: 31.03 hospitalization per 100,000 (PR = 3.34), followed by children aged 1 to 4 years: 15.19 per 100,000 (PR = 1.63). Results show a predominance of incidence in boys compared with girls in all age groups (PR = 2.77). Mean annual cost to the National Health System was $ 3,328,002 dollars. Femur fractures in children had an incidence of 18 cases per 100,000 individuals in this age group, close to that recorded in other countries. However, the lethality found was lower than in other studies.

Las fracturas de fémur en la edad pediátrica representan una porción importante de los diagnósticos primarios en niños víctimas de traumatismos múltiples, lo que contribuye a la morbilidad en la edad pediátrica y a los costos para el sistema de salud; sin embargo, pocos estudios en el país se han centrado en este problema. El objetivo de este estudio fue identificar las hospitalizaciones por fracturas de fémur en niños, con la descripción de su incidencia, costos y letalidad según los estados de Brasil. Este es un estudio ecológico, realizado a partir de los datos del Sistema de Información Hospitalaria (SIH/SUS), sobre el grupo de población con edades entre 0 y 19 años, hospitalizados en el Sistema Único de Salud (SUS) por fractura del fémur en Brasil en el período entre enero de 2009 y diciembre de 2020. En el período estudiado, se ha registrado en promedio 11.204 hospitalizaciones de niños por fractura de fémur en el SUS. Hubo un promedio anual de muertes de 35,2, con letalidad del 0,32%. La región Sur tuvo la mayor incidencia relativa: 23,06 hospitalizaciones por cada 100.000 niños, y la mayor tasa de letalidad: 0,42%. El grupo de edad entre 15 y 19 años tuvo mayor incidencia relativa, con 31,03 hospitalizaciones por 100 mil (RP = 3,34), seguido de 1 a 4 años: 15,19 por 100 mil (RP = 1,63). Hubo un predominio de incidencia en los niños sobre las niñas en todos los grupos de edad (RP = 2,77). El costo promedio anual para el Sistema Único de Salud en hospitalizaciones por esa patología fue de R$ 17.432.079,69. Las fracturas de fémur en niños tuvieron una incidencia de 18 casos por 100.000 individuos en el grupo de edad pediátrica, similar a lo encontrado en otros países. Sin embargo, la letalidad encontrada fue menor que la de otros estudios.

COMPARISON BETWEEN CONCENTRATED BONE MARROW ASPIRATE AND CORTICOID IN GLUTEAL TENDINOPATHY.

OBJECTIVE: To compare bone marrow aspirate concentrate (BMAC) with the standard treatment for gluteal tendinopathies. METHODS: 48 patients diagnosed with gluteal tendinopathy at a university hospital were selected by a randomized clinical trial and divided into two groups: (G1) bone marrow aspirate concentrate and (G2) corticosteroid injections. RESULTS: 40 of the 48 selected patients were monitored for six months and both groups showed better scores. Visual analog scale (VAS) scores and Lequesne index were statistically significant higher in patients submitted to BMAC treatment when compared to standard treatment. Both groups improved their quality of life, without statistically significant difference. CONCLUSION: BMAC constitutes an alternative to gluteal tendinopathy standard treatment, proving to be a safe technique with promising results when combined with multidisciplinary team behavioral therapy. Level of Evidence II, Randomized Clinical Trial.

OBJETIVO: Estudo comparativo entre tratamento com corticóide e aspirado de medula óssea concentrado (BMAC) para o tratamento de tendinopatias glúteas. MÉTODOS: O ensaio clínico randomizado selecionou pacientes diagnosticados com tendinopatia glútea e os dividiu em dois grupos: (G1) aspirado de medula óssea concentrada e (G2) injeção de corticosteróide. RESULTADOS: Foram selecionados 48 pacientes, dos quais 40 foram monitorados por 6 meses, com melhora nos escores nos dois grupos. Os pacientes que foram submetidos ao tratamento com BMAC tiveram uma melhora estatisticamente significativa nos escores de EVA e nos escores de Lequesne em comparação ao tratamento padrão. Houve uma melhora na avaliação da qualidade de vida em ambos os grupos, sem diferença estatisticamente significativa. CONCLUSÃO: O aspirado de medula óssea concentrada surge como uma alternativa ao tratamento padrão da tendinopatia glútea, provando ser uma técnica segura e com resultados promissores quando combinada à terapia comportamental de equipe multidisciplinar. Nível de Evidência II, O ensaio clínico randomizado.

Comparison between concentrated bone marrow aspirate and corticoid in gluteal tendinopathy / Comparação entre o aspirado de medula óssea concentrado e o corticóide na tendinopatia glútea

ABSTRACT Objective: To compare bone marrow aspirate concentrate (BMAC) with the standard treatment for gluteal tendinopathies. Methods: 48 patients diagnosed with gluteal tendinopathy at a university hospital were selected by a randomized clinical trial and divided into two groups: (G1) bone marrow aspirate concentrate and (G2) corticosteroid injections. Results: 40 of the 48 selected patients were monitored for six months and both groups showed better scores. Visual analog scale (VAS) scores and Lequesne index were statistically significant higher in patients submitted to BMAC treatment when compared to standard treatment. Both groups improved their quality of life, without statistically significant difference. Conclusion: BMAC constitutes an alternative to gluteal tendinopathy standard treatment, proving to be a safe technique with promising results when combined with multidisciplinary team behavioral therapy. Level of Evidence II, Randomized Clinical Trial.

RESUMO Objetivo: Estudo comparativo entre tratamento com corticóide e aspirado de medula óssea concentrado (BMAC) para o tratamento de tendinopatias glúteas. Métodos: O ensaio clínico randomizado selecionou pacientes diagnosticados com tendinopatia glútea e os dividiu em dois grupos: (G1) aspirado de medula óssea concentrada e (G2) injeção de corticosteróide. Resultados: Foram selecionados 48 pacientes, dos quais 40 foram monitorados por 6 meses, com melhora nos escores nos dois grupos. Os pacientes que foram submetidos ao tratamento com BMAC tiveram uma melhora estatisticamente significativa nos escores de EVA e nos escores de Lequesne em comparação ao tratamento padrão. Houve uma melhora na avaliação da qualidade de vida em ambos os grupos, sem diferença estatisticamente significativa. Conclusão: O aspirado de medula óssea concentrada surge como uma alternativa ao tratamento padrão da tendinopatia glútea, provando ser uma técnica segura e com resultados promissores quando combinada à terapia comportamental de equipe multidisciplinar. Nível de Evidência II, O ensaio clínico randomizado.

Avaliação sobre a percepção dos consumidores do municipio de Seropédica acerca das atividades exercidas pelo médico veterinário na área de inspeção dos produtos de origem animal / Evaluation on the perception of consumers in the municipality of Seropédica about the activities exercised by the veterinary in the area of inpection of animal products

A atividade desenvolvida no presente trabalho faz parte da ação de extensão que é promovida anualmente pelo Programa de Educação Tutorial - PET de Medicina Veterinária, intitulado: “Veterinária da Rural: Saúde Global”. Ao grupo coube perceber, avaliar e informar a população local sobre as ações do médico veterinário no setor de produtos de origem animal desde a sua origem até a comercialização. Para avaliar o entendimento da população foi aplicado um questionário com perguntas simples sobre o assunto. Percebeu-se que apesar dos consumidores estarem atentos as questões de data de validade e qualidade visual dos produtos ainda existem dúvidas e desconhecimento sobre o trabalho do veterinário neste setor. Desta forma divulgar o conhecimento acadêmico/científico de uma maneira acessível para a população é de grande importância, e a interação dos alunos neste exercício de cidadania é fundamental para a sua formação como profissional e ser humano.(AU)

Avaliação sobre a percepção dos consumidores do municipio de Seropédica acerca das atividades exercidas pelo médico veterinário na área de inspeção dos produtos de origem animal / Evaluation on the perception of consumers in the municipality of Seropédica about the activities exercised by the veterinary in the area of inpection of animal products

A atividade desenvolvida no presente trabalho faz parte da ação de extensão que é promovida anualmente pelo Programa de Educação Tutorial - PET de Medicina Veterinária, intitulado: “Veterinária da Rural: Saúde Global”. Ao grupo coube perceber, avaliar e informar a população local sobre as ações do médico veterinário no setor de produtos de origem animal desde a sua origem até a comercialização. Para avaliar o entendimento da população foi aplicado um questionário com perguntas simples sobre o assunto. Percebeu-se que apesar dos consumidores estarem atentos as questões de data de validade e qualidade visual dos produtos ainda existem dúvidas e desconhecimento sobre o trabalho do veterinário neste setor. Desta forma divulgar o conhecimento acadêmico/científico de uma maneira acessível para a população é de grande importância, e a interação dos alunos neste exercício de cidadania é fundamental para a sua formação como profissional e ser humano.

Patellar position in patients with patellofemoral syndrome as characterized by anatomo-radiographic study / Caracterização por estudo anatomorradiográfico da posição patelar em pacientes portadores de síndrome femoropatelar

ABSTRACT Objectives: To determine the prevalence of high patella in adult patients with knee pain, and to correlate patellar height with symptoms of patellar instability, episode of patellofemoral dislocation and anterior pain in the knee; and also verify the concordance correlation between the Insall-Salvati and Caton-Deschamps indices. Method: Cross-sectional study analyzing the medical records of patients with knee pain, using lateral view knee radiographs with 30º degrees of flexion and computed tomography. The values of the Insall-Salvati index and the Caton-Deschamps index were used to determine the patellar height. Results: A total of 756 records were analyzed, resulting in 140 knees studied, 39% men and 61% women. Both indices produced statistically significant associations for the occurrence of high patella and signs of instability and episodes of dislocation, but there was no significant association for anterior knee pain. The Kappa index obtained when analyzing the concordance correlation between the Insall-Salvati index and Caton-Deschamps index points to a regular association between them. Conclusion: Patients with high patella present a higher prevalence of instability. Having a high patella has no significant relationship with the presence of anterior knee pain. The Insall-Salvati and Caton-Deschamps indices demonstrate a regular agreement on the presentation of patellar heights results.

RESUMO Objetivos: Determinar a prevalência de patela alta em pacientes adultos portadores de dor no joelho, correlacionar a altura patelar com sintomas de instabilidade patelar e dor anterior no joelho. Verificar índice de concordância entre os índices de Insall-Salvati e Caton-Deschamps. Métodos: Estudo de corte transversal, com análise de prontuários de pacientes portadores de dor no joelho e radiografias em perfil do joelho a 30º graus de flexão e tomografia computadorizada. Usadas as medidas do Índice de Insall-Salvati e Índice de Caton-Deschamps para determinar a altura patelar. Resultados: Foram analisados 756 prontuários, 140 joelhos, 39% de homens e 61% de mulheres. Para ambos os índices obtivemos associações estatisticamente significantes para a ocorrência de patela alta e sinais de instabilidade patelar, entretanto não houve associação significativa para a dor anterior no joelho. O índice Kappa obtido para analisar a relação de concordância entre o Índice de Insall-Salvati e Caton-Deschamps aponta para uma associação regular entre eles. Conclusão: Pacientes portadores de patela alta apresentam maior prevalência de instabilidade na população estudada. Ter patela alta não apresenta relação significativa com a presença de dor anterior do joelho. Os Índices de Insall-Salvati e Caton-Deschamps apresentam concordância regular na apresentação dos resultados das alturas patelares.

Patellar position in patients with patellofemoral syndrome as characterized by anatomo-radiographic study.

OBJECTIVES: To determine the prevalence of high patella in adult patients with knee pain, and to correlate patellar height with symptoms of patellar instability, episode of patellofemoral dislocation and anterior pain in the knee; and also verify the concordance correlation between the Insall-Salvati and Caton-Deschamps indices. METHOD: Cross-sectional study analyzing the medical records of patients with knee pain, using lateral view knee radiographs with 30° degrees of flexion and computed tomography. The values of the Insall-Salvati index and the Caton-Deschamps index were used to determine the patellar height. RESULTS: A total of 756 records were analyzed, resulting in 140 knees studied, 39% men and 61% women. Both indices produced statistically significant associations for the occurrence of high patella and signs of instability and episodes of dislocation, but there was no significant association for anterior knee pain. The Kappa index obtained when analyzing the concordance correlation between the Insall-Salvati index and Caton-Deschamps index points to a regular association between them. CONCLUSION: Patients with high patella present a higher prevalence of instability. Having a high patella has no significant relationship with the presence of anterior knee pain. The Insall-Salvati and Caton-Deschamps indices demonstrate a regular agreement on the presentation of patellar heights results.

OBJETIVOS: Determinar a prevalência de patela alta em pacientes adultos portadores de dor no joelho, correlacionar a altura patelar com sintomas de instabilidade patelar e dor anterior no joelho. Verificar índice de concordância entre os índices de Insall-Salvati e Caton-Deschamps. MÉTODOS: Estudo de corte transversal, com análise de prontuários de pacientes portadores de dor no joelho e radiografias em perfil do joelho a 30° graus de flexão e tomografia computadorizada. Usadas as medidas do Índice de Insall-Salvati e Índice de Caton-Deschamps para determinar a altura patelar. RESULTADOS: Foram analisados 756 prontuários, 140 joelhos, 39% de homens e 61% de mulheres. Para ambos os índices obtivemos associações estatisticamente significantes para a ocorrência de patela alta e sinais de instabilidade patelar, entretanto não houve associação significativa para a dor anterior no joelho. O índice Kappa obtido para analisar a relação de concordância entre o Índice de Insall-Salvati e Caton-Deschamps aponta para uma associação regular entre eles. CONCLUSÃO: Pacientes portadores de patela alta apresentam maior prevalência de instabilidade na população estudada. Ter patela alta não apresenta relação significativa com a presença de dor anterior do joelho. Os Índices de Insall-Salvati e Caton-Deschamps apresentam concordância regular na apresentação dos resultados das alturas patelares.

Use of autologous bone marrow stem cell implantation for osteonecrosis of the knee in sickle cell disease: a preliminary report.

BACKGROUND: The purpose of our study was to evaluate safety, feasibility and clinical results of bone marrow mononuclear cell (BMC) implantation for early-stage osteonecrosis of the knee (OK) secondary to sickle cell disease. METHODS: Thirty-three SCD patients (45 knees) with OK treated with BMC implantation in the osteonecrotic lesion were clinically and functionally evaluated through the American Knee Society Clinical Score (KSS), Knee Functional Score (KFS) and Numeric Rating Scale (NRS) pain score. MRI and radiographic examinations of the knee were assessed during a period of five years after intervention. RESULTS: No complications or serious adverse event were associated with BMC implantation. From preoperative assessment to the latest follow-up, there was a significant (p < 0.001) improvement of clinical KSS (64.3 ± 9.7, range: 45-80 and 2.2 ± 4.1, range: 84-100, respectively), KFS (44.5 ± 8.0, range: 30-55 and 91.6 ± 5.8, range: 80-100, respectively) and reduction of NRS pain score (6.7 ± 1.2, range: 4-9 and 3.4 ± 1.0, range: 2-5, respectively). In total, 87% of patients (29/33) consistently experienced improvements in joint function and activity level as compared to preoperative score. No patient had additional surgery following BMC implantation. Radiographic assessment showed joint preservation and no progression to subchondral collapse at most recent follow-up. CONCLUSIONS: The technique of BMC implantation is a promising, relatively simple and safe procedure for OK in SCD patients. Larger and long-term controlled trials are needed to support its clinical effectiveness. TRIAL REGISTRATION: ClinicalTrials.gov NCT02448121 . Retrospectively registered 19 May 2015.

Osteonecrosis in sickle cell disease patients from Bahia, Brazil: a cross-sectional study.

PURPOSE: The aim of this study was to describe the clinical features of osteonecrosis (ON) in sickle cell disease (SCD) patients in Bahia, a Northeast state with the highest prevalence of the disease in Brazil. METHODS: Between 2006 and 2017, 283 cases of osteonecrosis in SCD patients were enrolled to analyse the age at diagnosis, genotype, gender, pain, distribution of the lesions and disease staging. MRI and radiograph were obtained at the participation. RESULTS: Of the 283 SCD cases, 120 (42.4%) were haemoglobin SS genotype while 163 (57.6%) were SC genotype. Two hundred and forty-six cases were bilateral and 37 were unilateral, with an average age at diagnosis of 33.7 (range 10-67) years. The most frequent identified ON site not only was the hip (74.6%), but also affected shoulder, knee and ankle. Most cases presented at early stage I (172, 60.8%) disease. No significant differences on the features of osteonecrosis were identified between haemoglobin SS and haemoglobin SC cases. CONCLUSIONS: Given the relatively high prevalence of bilateral osteonecrosis at early stages, painful symptoms and rather late age at diagnosis, SCD patients should have radiological examination of their joints more often in order to prevent severe functional disability and increase patient's life quality.

Photodynamic therapy as novel treatment for halitosis in adolescents: a case series study.

INTRODUCTION: Halitosis is a common problem that affects a large portion of the population worldwide. The origin of this condition is oral in 90% of cases and systemic in 10% of cases. The foul odor is caused mainly by volatile sulfur compounds produced by Gram-negative bacteria. However, it has recently been found that anaerobic Gram-positive bacteria also produce hydrogen sulfide (H2S) in the presence of amino acids, such as cysteine. Light with and without the combination of chemical agents has been used to induce therapeutic and antimicrobial effects. In photodynamic therapy, the antimicrobial effect is confined to areas covered by the photosensitizing dye. The aim of the present case series study was to evaluate the antimicrobial effect of photodynamic therapy on halitosis in adolescents through the analysis of volatile sulfur compounds measured using a sulfide meter (Halimeter®). METHODS: Five adolescents aged 14 to 16 years were evaluated using a sulfide meter before and one hour after photodynamic therapy, which involved the use of methylene blue 0.005% on the middle third and posterior thirds of the dorsum of the tongue and nine points of laser irradiation in the red band (660 nm) with an energy dose of 9 J, power output of 100 mW and 90-seconds exposure time. RESULTS: A 31.8% reduction in the concentration of volatile sulfur compounds was found in the comparison of the initial and final readings. The statistically significant reduction (p = 0.0091) led to an absence of halitosis following treatment (mean: 58.2 ppb). CONCLUSION: Photodynamic therapy seems to be effective on reduction the concentration of volatile sulfur compounds.Considering the positive effects of photodynamic therapy in this case series, further studies involving microbiological analyses should be conducted to allow comparisons of the results.

Acute effects of three different stretching protocols on the wingate test performance.

The purpose of this study was to examine the acute effects of different stretching exercises on the performance of the traditional Wingate test (WT). Fifteen male participants performed five WT; one for familiarization (FT), and the remaining four after no stretching (NS), static stretching (SS), dynamic stretching (DS), and proprioceptive neuromuscular facilitation (PNF). Stretches were targeted for the hamstrings, quadriceps, and calf muscles. Peak power (PP), mean power (MP), and the time to reach PP (TP) were calculated. The MP was significantly lower when comparing the DS (7.7 ± 0.9 W/kg) to the PNF (7.3 ± 0.9 W/kg) condition (p < 0.05). For PP, significant differences were observed between more comparisons, with PNF stretching providing the lowest result. A consistent increase of TP was observed after all stretching exercises when compared to NS. The results suggest the type of stretching, or no stretching, should be considered by those who seek higher performance and practice sports that use maximal anaerobic power.

Acute effects of different stretching exercises on muscular endurance.

This study aims to evaluate the acute effects of different stretching exercises on muscular endurance in men, in terms of the number of sets, set duration, and type of stretching. Two experiments were conducted; in the first one (E1), the subjects (n = 19) were evaluated to test the effect on the number of sets, and, in the second one (E2), the subjects (n = 15) were tested for the effect of set duration and type of stretching. After a warm-up of 10-15 repetitions of a bench press (BP) with submaximal effort, a one-repetition maximum (1RM) test was applied. For E1, BP endurance was evaluated after static stretching comprising one set of 20 seconds (1 x 20), two sets of 20 seconds (2 x 20), and three sets of 20 seconds (3 x 20). For E2, BP endurance was evaluated after static stretching comprising one set of 20 seconds (1 x 20), one set of 40 seconds (1 x 40), and proprioceptive neuromuscular facilitation (PNF) stretching. All tests were performed 48-72 hours apart, at which time the muscular endurance was assessed through the maximal number of repetitions (NR) of BP at 85% of 1RM until fatigue. The NR and the overload volume (OV) were compared among tests through repeated-measures analysis of variance. No significant effect of the number of sets on muscular endurance was observed because no statistically significant difference was found when comparing all stretching exercises of E1 in terms of NS (p = 0.5377) and OV (p = 0.5723). However, significant reductions were obtained in the set duration and PNF on NR (p < 0.0001) and OV (p < 0.0001), as observed in E2. The results suggest that a stretching protocol can influence BP endurance, whereas a decrease in endurance is suggested to be attributable to set duration and PNF. On the other hand, a low volume of static stretching does not seem to have a significant effect on muscular endurance.