Extending the computational and experimental analysis of lipase active site selectivity.

Molecular docking is an important computational analysis widely used to predict the interaction of enzymes with several starting materials for developing new valuable products from several starting materials, including oils and fats. In the present study, molecular docking was used as an efficient in silico screening tool to select biocatalysts with the highest catalytic performance in butyl esters production in a solvent-free system, an eco-friendly approach, via direct esterification of free fatty acids from Licuri oil with butanol. For such purpose, three commercial lipase preparations were used to perform molecular docking studies such as Burkholderia cepacia (BCL), Porcine pancreatic (PPL), and Candida rugosa (CRL). Concurrently, the results obtained in BCL and CRL are the most efficient in the esterification process due to their higher preference for catalyzing the esterification of lauric acid, the main fatty acid found in the licuri oil composition. Meanwhile, PPL was the least efficient because it preferentially interacts with minor fatty acids. Molecular docking with the experimental results indicated the better performance in the synthesis of esters was BCL. In conclusion, experimental results analysis shows higher enzymatic productivity in esterification reactions of 1294.83 µmol/h.mg, while the CRL and PPL demonstrated the lowest performance (189.87 µmol / h.mg and 23.96 µmol / h.mg, respectively). Thus, molecular docking and experimental results indicate that BCL is a more efficient lipase to produce fatty acids and esters from licuri oil with a high content of lauric acid. In addition, this study also demonstrates the application of molecular docking as an important tool for lipase screening to achieve more sustainable production of butyl esters with a view synthesis of biolubricants.

Computational and experimental analysis on the preferential selectivity of lipases for triglycerides in Licuri oil.

In the present study, we demonstrated the use of molecular docking as an efficient in silico screening tool for lipase-triglyceride interactions. Computational simulations using the crystal structures from Burkholderia cepacia lipase (BCL), Thermomyces lanuginosus lipase (TLL), and pancreatic porcine lipase (PPL) were performed to elucidate the catalytic behavior with the majority triglycerides present in Licuri oil, as follows: caprilyl-dilauryl-glycerol (CyLaLa), capryl-dilauryl-glycerol (CaLaLa), capryl-lauryl-myristoyl-glycerol (CaLaM), and dilauryl-myristoyl-glycerol (LaLaM). The computational simulation results showed that BCL has the potential to preferentially catalyze the major triglycerides present in Licuri oil, demonstrating that CyLaLa, (≈25.75% oil composition) interacts directly with two of the three amino acid residues in its catalytic triad (Ser87 and His286) with the lowest energy (-5.9 kcal/mol), while other triglycerides (CaLaLa, CaLaM, and LaLaM) interact with only one amino acid (His286). In one hard, TLL showed a preference for catalyzing the triglyceride CaLaLa also interacting with His286 residue, but, achieving higher binding energies (-5.3 kcal/mol) than found in BCL (-5.7 kcal/mol). On the other hand, PPL prefers to catalyze only with LaLaM triglyceride by His264 residue interaction. When comparing the computational simulations with the experimental results, it was possible to understand how BCL and TLL display more stable binding with the majority triglycerides present in the Licuri oil, achieving conversions of 50.86 and 49.01%, respectively. These results indicate the production of fatty acid concentrates from Licuri oil with high lauric acid content. Meanwhile, this study also demonstrates the application of molecular docking as an important tool for lipase screening to reach a more sustainable production of fatty acid concentrates from vegetable oils.

Physical exercise and quality of life in patients with prostate cancer: systematic review and meta-analysis.

BACKGROUND: Prostate cancer leads to worse quality of life due to treatment and consequences of disease; benefits of physical exercise remain unclear on the improvement of quality of life in this population. The aim of this study is to evaluate the effectiveness of physical exercise in improving quality of life in patients with prostate cancer. METHODS: A systematic review and meta-analysis was carried out. For the search of studies, we used electronics databases such as Cochrane Library, MEDLINE via PUBMED, Regional Health Portal, and EMBASE, without language restrictions or year of publication. The descriptors used were as follows: "prostatic neoplasms," "exercise," and "quality of life." The risk analysis of bias in the meta-analysis was based on the Cochrane Collaboration Tool. For statistical analysis, the fixed effects model was used. Randomized controlled trials were included, which had a sample of patients with stage I-IV prostate cancer and that the intervention was aerobic physical exercise (AE) or resistance physical exercise (RE) or combined AE and RE. RESULTS: Five thousand six hundred nineteen studies were identified, but only 12 studies were selected. The quality of life of the patients was measured using instruments (SF 36, EORTC, AQoL-8D, IPSS and FACT-P), which served to divide the studies in groups where they presented the same instrument used. The analysis carried out shows that the quality of life of patients with prostate cancer submitted to aerobic training regimens had a protective effect in relation to the others. CONCLUSION: Most studies show an improvement in the quality of life of patients when they practice physical exercise, perceived by increasing the score of the instrument in question. However, methodological and heterogeneous differences between the studies increase the analysis bias.

Single-channel EEG sleep stage classification based on a streamlined set of statistical features in wavelet domain.

The main objective of this study was to enhance the performance of sleep stage classification using single-channel electroencephalograms (EEGs), which are highly desirable for many emerging technologies, such as telemedicine and home care. The proposed method consists of decomposing EEGs by a discrete wavelet transform and computing the kurtosis, skewness and variance of its coefficients at selected levels. A random forest predictor is trained to classify each epoch into one of the Rechtschaffen and Kales' stages. By performing a comprehensive set of tests on 106,376 epochs available from the Physionet public database, it is demonstrated that the use of these three statistical moments has enhanced performance when compared to their application in the time domain. Furthermore, the chosen set of features has the advantage of exhibiting a stable classification performance for all scoring systems, i.e., from 2- to 6-state sleep stages. The stability of the feature set is confirmed with ReliefF tests which show a performance reduction when any individual feature is removed, suggesting that this group of feature cannot be further reduced. The accuracies and kappa coefficients yield higher than 90 % and 0.8, respectively, for all of the 2- to 6-state sleep stage classification cases.

Anomalias dentárias de número em pacientes ortodônticos / Dental anomalies of number in orthodontic patients

Introdução: A prevalência e a distribuição das anomalias dentárias de número variam de acordo com a população estudada. Objetivo: Determinar a prevalência de anomalias dentárias de número, verificando-se a frequência com relação a gênero, localização e dentes mais acometidos. Método: Foram avaliadas 1.054 radiografias panorâmicas de pacientes com idade entre 5 e 30 anos, realizadas no período de janeiro a março de 2010, em uma clínica particular de diagnóstico por imagem de Teresina-PI. Foram registrados dados relativos a gênero, idade, presença ou ausência de anomalia, dente acometido e localização. Foram realizados os testes estatísticos Qui-quadrado de Pearson e Teste Binominal, para duas proporções. Resultado: A hipodontia, com prevalência de 4,9%, foi encontrada com mais frequência na maxila, não apresentando diferença entre os lados e os gêneros. Os dentes mais ausentes foram: incisivos laterais superiores e segundo pré-molar inferior. Em relação à hiperdontia, com prevalência de 4,0%, não foram observadas diferenças entre gêneros, lados e maxilares. As regiões com maior presença de supranumerários foram: distal dos terceiros molares e entre pré-molares inferiores. Conclusão: Foi observada prevalência de hipodontia de 4,9%, sendo mais comum na maxila, e de hiperdontia de 4%, não apresentando diferença entre maxilares, lados e gêneros.

Introduction: The prevalence and distribution of dental anomalies of number vary according to the population studied. Objective: To determine the prevalence of dental anomalies of number by assessing the frequency of hypodontia and hyperdontia regarding gender, the region of the maxila or mandible and the most affected teeth. Method: The panoramic radiographs of 1054 patients, aged 5 to 30 years, from a private diagnostic imaging clinic were evaluated. Gender, age, presence or absence of abnormality, affected teeth and region were compared. Chi-square statistical tests and Pearson Test Binominal for two proportions were carried out. Result: The prevalence of hypodontia was 4.9% and it was more frequent in the maxilla. There were no significant differences between the left and right side of the maxila or genders. The most frequently missing teeth were the maxillary lateral incisors and mandibular second premolar. The prevalence of hyperdontia was 4.0%. There were no significant differences between genders, right or left side of the maxila or mandible. The regions most frequently affected were distal to the third molars and between mandibular premolars. Conclusion: The prevalence of hypodontia was 4.9% and it was more frequent in the maxilla. The prevalence of hyperdontia was 4%. No significant differences between genders and the maxillary or mandibular region were found.

Antioxidant properties of sterilized yacon (Smallanthus sonchifolius) tuber flour.

The objective of this research work was to investigate the antioxidant properties of sterilized yacon tuber flour. The results revealed for the first time the high antioxidant activity of sterilized yacon flour. The best extract obtained by boiling 8.9% (w/v) of yacon flour in deionised water for 10 min exhibited a total antioxidant capacity of 222±2 mg (ascorbic acid equivalent)/100 g DW and a total polyphenol content of 275±3 mg (gallic acid equivalent)/100 g DW associated to the presence of four main phenolic compounds: chlorogenic acid, caffeic acid, coumaric acid and protocatechuic acid, as well as the amino acid tryptophan. The most abundant was chlorogenic acid, followed by caffeic acid. Biological assays revealed that the extract had indeed antioxidant protection, and no pro-oxidant activity. In conclusion, sterilized yacon tuber flour has the potential to be used in the food industry as a food ingredient to produce functional food products.

Drowsiness detection for single channel EEG by DWT best m-term approximation

Introduction In this paper we propose a promising new technique for drowsiness detection. It consists of applying the best m-term approximation on a single-channel electroencephalography (EEG) signal preprocessed through a discrete wavelet transform. Methods In order to classify EEG epochs as awake or drowsy states, the most significant m terms from the wavelet expansion of an EEG signal are selected according to the magnitude of their coefficients related to the alpha and beta rhythms. Results By using a simple thresholding strategy it provides hit rates comparable to those using more complex techniques. It was tested on a set of 6 hours and 50 minutes EEG drowsiness signals from PhysioNet Sleep Database yielding an overall sensitivity (TPR) of 84.98% and 98.65% of precision (PPV). Conclusion The method has proved itself efficient at separating data from different brain rhythms, thus alleviating the requirement for complex post-processing classification algorithms.

Idosos praticantes e não praticantes de exercícios físicos: uma comparação do estado de equilíbrio / Elderly practitioners and non physical exercise practitioners: a comparison of the balance of state

O objetivo deste estudo foi avaliar e comparar o equilíbrio corporal estático e dinâmico entre um grupo de idosos praticantes de exercícios físicos (hidroginástica) e um grupo de idosos não praticantes de exercícios físicos. Através dos resultados, utilizando a metodologia proposta, verificou-se que, ao analisar individualmente os grupos do pré- para o pós-teste, ambos não obtiveram melhoras significativas. Ao comparar, porém, o equilíbrio entre os dois grupos no pré- e pós-teste pode-se afirmar que houve melhoras significativas no grupo de praticantes de hidroginástica, com p=0,046 (pré-teste), e p=0,038 (pós-teste).

The objective of this study was to evaluate and compare the static and dynamic body balance among a group of elderly practitioners of physical exercise (aerobics) and a non-practicing group of elderly of exercise. From the results using the proposed method, it was found that by individually analyzing the groups for the pre-post test, both not achieved significant improvement. But when comparing the balance between the two groups in the pre and post-test can be stated that there was significant improvement in the group of water gymnastics classes, with p = 0,046 (pre-test), p = 0,038 (post-test).

Inter-relação entre as práticas alimentares e o grau de conhecimento em nutrição das famílias residentes em duas comunidades de risco em Fortaleza - CE / Interrelation between feeding practices and the degree of nutrition knowledge among families living in two at-risk communiities of Fortaleza - CE

Objetivo: Relacionar as práticas alimentares e o nível de conhecimento em nutrição das famílias residentes em duas comunidades de risco em Fortaleza-CE. MÉTODOS: Entre dezembro de 2006 e fevereiro de 2007, realizaram-se entrevistas com aplicação de questionários estruturados. Na execução da pesquisa, foi entrevistado o responsável presente no momento da abordagem, conforme a amostragem não probabilística intencional. Fizeram parte da amostra 177 famílias, 86 da Comunidade Maravilha e 91 do Planalto Universo. Os questionários continham perguntas sobre práticas alimentares e conhecimento nutricional. RESULTADOS: No que diz respeito ao conhecimento nutricional, houve alto índice de erro em diversos aspectos investigados. Quando analisadas as práticas alimentares, foi significativo o consumo diário de leite, carnes, frutas e verduras, evidenciando também elevados índices de consumo diário de açúcares, massas, lipídeos e sal. Apesar disso, não houve relação entre os conhecimentos nutricionais e as práticas alimentares. CONCLUSÃO: As análises estatísticas não inter-relacionaram o conhecimento em nutrição com as práticas alimentares das famílias. Incentivos a uma alimentação adequada a partir de mudanças nos hábitos alimentares e educação nutricional apresentam-se como alternativas para mudar esse aspecto na saúde da popula-ção. Percebe-se a necessidade de estudos mais específicos sobre os fatores que influenciam as práticas alimentares em populações de baixa renda com as mesmas características das populações estudadas.

Objective: This study aimed to relate the feeding practices and the nutrition knowledge of families living in two at-risk communities in Fortaleza-Ce, Brazil. METHODS: Between December 2006 and February 2007, interviews were conducted with structured questionnaires. The household head, present at the time of this approach, was interviewed, according to the intentional non-probability sampling. The sample included 177 families, 86 from Comunidade Maravilha and 91 from Planalto Universo. The questionnaires contained questions about feeding practices and nutrition knowledge. RESULTS: Concerning nutrition knowledge, there was a high error rate in various investigated aspects. When the feeding practices were analyzed, there was a significant daily consumption of milk, meat, fruits and vegetables, and also of high levels of sugars, sweets, fats, pasta and salt. Nevertheless, there was no relationship between nutrition knowledge and feeding practices. CONCLUSION: Statistical analysis did not show a relation between the nutrition knowledge and the feeding practices of the families. Incentives to adequate nutrition through feeding practices and nutrition education become essential to change this aspect of community health.

Development and intra-institutional and inter-institutional validation of a comprehensive new hepatobiliary software: Part 1--Liver and gallbladder function.

OBJECTIVE: To develop a software tool for quantification of liver and gallbladder function, and to assess the repeatability and reproducibility of measurements made with it. MATERIALS AND METHODS: The software tool developed with the JAVA programming language uses the JAVA2 Standard Edition framework. After manual selection of the regions of interest on a 99mTc hepatic iminodiacetic acid study, the program calculates differential hepatic bile flow, basal duodeno-gastric bile reflux (B-DGBR), hepatic extraction fraction (HEF) of both the lobes with deconvolutional analysis and excretion half-time with nonlinear least squares fit. Gallbladder ejection fraction, ejection period (EP), ejection rate (ER), and postcholecystokinin (CCK) DGBR are calculated after stimulation with CCK-8. To assess intra-observer repeatability and intra-observer reproducibility, measurements from 10 normal participants were analyzed twice by three nuclear medicine technologists at the primary center. To assess inter-site reproducibility, measurements from a superset of 24 normal participants were also assessed once by three observers at the primary center and single observer at three other sites. RESULTS: For the 24 control participants, mean+/-SD of hepatic bile flow into gallbladder was 63.87+/-28.7%, HEF of the right lobe 100+/-0%, left lobe 99.43+2.63%, excretion half-time of the right lobe 21.50+6.98 min, left lobe 28.3+/-11.3 min. Basal DGBR was 1.2+/-1.0%. Gallbladder ejection fraction was 80+/-11%, EP 15.0+/-3.0 min, ER 5.8+/-1.6%/min, and DGBR-CCK 1.3+/-2.3%. Left and right lobe HEF was virtually identical across readers. All measures showed high repeatability except for gallbladder bile flow, basal DGBR, and EP, which exhibited marginal repeatability. Ejection fraction exhibited high reproducibility. There was high concordance among the three primary center observers except for basal DGBR, EP, and ER. Concordance between the primary site and one of the other sites was high, one was fair, and one was poor. CONCLUSION: New United States Food and Drug Administration-approved personal computer-based Krishnamurthy Hepato-Biliary Software for quantification of the liver and gallbladder function shows promise for consistently repeatable and reproducible results both within and between institutions, and may help to promote universal standardization of data acquisition and analysis in nuclear hepatology.

Análise dos escores de gravidade como preditores na mortalidade em cirróticos hospitalizados / Evaluation of the prognostic scores to predict mortality in hospitalized cirrhotic patient

Introdução: Diversos índices têm sido propostos na avaliação da gravidade da doença hepática. Objetivo: Analisar os escores de Child-Turcote- Pugh (CTP), APACHE II, MELD e SOFA como índices prognósticos de mortalidade hospitalar em pacientes cirróticos. Metodologia: Foram avaliados prospectivamente todos os cirróticos que se internaram em enfermaria provenientes da emergência de um Hosputal Geral de Porto Alegre, em um período de 6 meses. Os escores CTP, MELD, APACHE II e SOFA foram registrados, bem como o desfecho (alta ou óbito). O nível de significância adotado foi de 5%. Resultados: Foram avaliados 61 cirróticos. Quarenta e três eram homens (70%). A média de idade foi de 54,7±11,7 anos. Álcool e/ou o vírus da hepatite C (HCV) foram responsáveis pela etiologia de 50 (82%) casos. Quanto ao CTP, houve 7 (32%) mortes naqueles CTP A ou B, e 11 (38%) naqueles C (p=0,27). A mediana do escore MELD foi de 15, sendo que houve 3 (11%) mortes naqueles com MELD < 15 e 15 (45%) naqueles com MELD ≥15 (p=0,02). A mediana do escore APACHE II foi de 9, sendo que houve 0 morte naqueles com índice < 9 e 18 (41%) naqueles com índice ≥9 (p<00,1). Em relação ao SOFA, a média foi de 3,6±1,8 naqueles vivos versus 5,6±2,6 naqueles que foram a óbito durante a internação (p=0,005). A mortalidade hospitalar foi de 29% (18 casos). Conclusões: Os escores MELD, APACHE II e SOFA se mostraram bons preditores de mortalidade em cirróticos hospitalizados, mas não a classificação de CTP.

Introduction: A number of indexes have historically been proposed to assess the severity of liver disease. Aim: To evaluate the Child-Turcote-Pugh (CTP), APACHE II, MELD and SOFA scores as prognostic indexes of in-hospital mortality among cirrhotic patients. Methods: This is a prospective analysis of all cirrhotic patients who were admitted to a general hospital of Porto Alegre in a period of 6 months. CTP, MELD, APACHE II and SOFA scores were analyzed, as well as the outcome (discharge or death). The level of significance was 5%. Results: A total of 61 cirrhotic patients were evaluated. Forty-three patients were males (70%) and the mean age was 54.7±11.7 years. Alcohol and/or hepatitis C virus (HCV) were the ethiological agents in 50 (82%) cases. Concerning CTP scores, there were 7 (32%) deaths among CTP A or B and 11 (38%) deaths among CTP C (p=0.27). The median for the MELD scores was 15, and there were 3 (11%) deaths among those with MELD < 15 and 15 (45%) deaths among those with MELD ≥15 (p=0.02). The median for the APACHE II scores was 9, and there were no deaths (0) among patients with indexes ≥9 (p<00.1). Concerning the SOFA, the mean was 3.6±1.8 among living patients versus 5.6±2.6 among those who progressed to death during the hospitalization (p=0.005). The overall in-hospital mortality rate was 29% (18 cases). Conclusions: MELD, APACHE II, and SOFA scores proved to be good predictors of mortality of hospitalized cirrhotic patients, but the CTP did not.

Simultaneous determination of ketoacids and dicarbonyl compounds, key Maillard intermediates on the generation of aged wine aroma.

The aim of this work was the simultaneous determination of both ketoacids and dicarbonyl compounds in wine. To detect ketoacid compounds in wine, a method based on the quinoxaline derivatives by the reaction with diaminobenzene, currently employed to detect alpha-dicarbonyl compounds, was developed. The quinoxaline derivatives were detected by RP-HPLC with UV detection, which allows the determination of the major dicarbonyl compounds in wine: glyoxal, methylglyoxal, diacetyl and pentane-2,6-dione, and the quinoxaline/quinoxalinol derivatives of alpha-keto-gamma-(methylthio)butyric acid and beta-phenylpyruvic acid (intermediate ketoacid compounds of methional and phenylacetaldehyde) were simultaneously detected by a fluorescence detector. The identification was performed by comparison with standards and also by using LC-MSMS. The levels found in 15 wines analyzed (white wines, Madeira wines, and Port wines) diverge according to the type and the age of the wine. The ketoacid compounds ranged from 0.2 to 5.7 mg/L for alpha-keto-gamma-(methylthio)butyric acid and 0.1 to 9.6 mg/L for beta-phenylpyruvic acid. The quantities observed for dicarbonyl compounds were similar to those already reported.

Doença de Chagas / Chagas' disease

Os autores fornecem dados clínicos, diagnósticos e terapêuticos atuais sobre a doença de Chagas. São apresentados aspectos clínicos das formas aguda e crônica e as manifestações no paciente imunocomprometido, assim como as complicações desta doença

Variaçöes circadianas diárias nos óbitos de um hospital geral / Daily circadian variations of deaths at a general hospital

Objetivo - determinar a existência de variazçöes circadianas diárias nos óbitos de um hospital geral. Método - foram analisados a hora da morte e o período do dia em que ocorreram 502 mortes naturais em hospital geral. Empregaram-se testes estatísticos para determinar as diferenças entre proporçöes e médias. Resultados - näo se observou relaçäo entre mortalidade e a hora ou período de ocorrência no dia, apesar do aumento no número de óbito no período das 12 às 18 horas. Conclusäo - os resultados observados sugerem que a morte natural näo tem padräo circadiano, apesar da maior frequência no período vespertino.

Caso incomum de lipoma associado ao nervo mentoniano: uma revisäo / Unusual case of lipoma associated with the mentoniani nerve: a review

Um caso raro de lipoma intrabucal associado ao nervo mentoniano, causando sintomatologia dolorosa, assim como, uma revisäo de literatura mostrando a discutida etiopatogenia desta alteraçäo é apresentado

Esterilização: uma necessidade na odontologia moderna / Esterilization: a necessity in modern odontology

O objetivo deste trabalho é conscientizar e ensinar os procedimentos básicos de desinfecção e esterilização de materiais e equipamentos odontológicos; atualizar os conhecimentos dos profissionais da área odontológica a respeito de técnicas e materiais adequados, para seu emprego de forma consciente, devido às novas necessidades e conceitos de biossegurança contra doenças infecto-contagiosas, a fim de proteger-se, bem como a seus pacientes e a sua equipe, evitando a contaminação cruzada

Avaliaçäo sensitométrica de filmes radiográficos da Kodak processados na processadora automática Dupont Cronex T4. Utilizando soluçäo Kodak RP X-O-MAT em diferentes temperaturas / Sensitometric evaluate of radiographic filmes (Kodak), processing in the automatic machine dupont Cronex T4. Using (Kodak) solution RP X-O MAT in different temperature

Os autores avaliaram 2 (dois) filmes radiográficos extrabucais da Kodak o XK-1 (azul) e o TMS-1 (verde), através do método sensitométrico, utilizando para isto 2 (dois) sensitômetros o IDIM e MRA, concluíram que os filmes tiveram um comportamento semelhante mas o TMS-1 alcançou densidades mais altas quando revelados à temperatura de 34 graus C

Relato de um caso: osteoma de mandíbula / Osteoma of jaw: report of clinical case

Os autores descrevem um caso raro de osteoma na mandíbula, mostrando os aspectos clínicos, radiográficos e sua resoluçäo cirúrgica