Estudo in silico da interação da albumina de soro humano com o ibuprofeno

Currently, computational methods have been increasingly used to aid in the characterization of molecular biological systems, especially when they relevant to human health. Ibuprofen is a nonsteroidal antiinflammatory or broadband use in the clinic. Once in the bloodstream, most of ibuprofen is linked to human serum albumin, the major protein of blood plasma, decreasing its bioavailability and requiring larger doses to produce its antiinflamatory action. This study aimes to characterize, through the interaction energy, how is the binding of ibuprofen to albumin and to establish what are the main amino acids and molecular interactions involved in the process. For this purpouse, it was conducted an in silico study, by using quantum mechanical calculations based on Density Functional Theory (DFT), with Generalized Gradient approximation (GGA) to describe the effects of exchange and correlation. The interaction energy of each amino acid belonging to the binding site to the ligand was calculated the using the method of molecular fragmentation with conjugated caps (MFCC). Besides energy, we calculated the distances, types of molecular interactions and atomic groups involved. The theoretical models used were satisfactory and show a more accurate description when the dielectric constant ε = 40 was used. The findings corroborate the literature in which the Sudlow site I (I-FA3) is the primary binding site and the site I-FA6 as secondary site. However, it differs in identifying the most important amino acids, which by interaction energy, in order of decreasing energy, are: Arg410, Lys414, Ser 489, Leu453 and Tyr411 to the I-Site FA3 and Leu481, Ser480, Lys351, Val482 and Arg209 to the site I-FA6. The quantification of interaction energy and description of the most important amino acids opens new avenues for studies aiming at manipulating the structure of ibuprofen, in order to decrease its interaction with albumin, and consequently increase its distribution

Modelagem estocástica do índice de radiação ultravioleta na costa leste do nordeste do Brasil

The increase in ultraviolet radiation (UV) at surface, the high incidence of non-melanoma skin cancer (NMSC) in coast of Northeast of Brazil (NEB) and reduction of total ozone were the motivation for the present study. The overall objective was to identify and understand the variability of UV or Index Ultraviolet Radiation (UV Index) in the capitals of the east coast of the NEB and adjust stochastic models to time series of UV index aiming make predictions (interpolations) and forecasts / projections (extrapolations) followed by trend analysis. The methodology consisted of applying multivariate analysis (principal component analysis and cluster analysis), Predictive Mean Matching method for filling gaps in the data, autoregressive distributed lag (ADL) and Mann-Kendal. The modeling via the ADL consisted of parameter estimation, diagnostics, residuals analysis and evaluation of the quality of the predictions and forecasts via mean squared error and Pearson correlation coefficient. The research results indicated that the annual variability of UV in the capital of Rio Grande do Norte (Natal) has a feature in the months of September and October that consisting of a stabilization / reduction of UV index because of the greater annual concentration total ozone. The increased amount of aerosol during this period contributes in lesser intensity for this event. The increased amount of aerosol during this period contributes in lesser intensity for this event. The application of cluster analysis on the east coast of the NEB showed that this event also occurs in the capitals of Paraiba (João Pessoa) and Pernambuco (Recife). Extreme events of UV in NEB were analyzed from the city of Natal and were associated with absence of cloud cover and levels below the annual average of total ozone and did not occurring in the entire region because of the uneven spatial distribution of these variables. The ADL (4, 1) model, adjusted with data of the UV index and total ozone to period 2001-2012 made a the projection / extrapolation for the next 30 years (2013-2043) indicating in end of that period an increase to the UV index of one unit (approximately), case total ozone maintain the downward trend observed in study period

Analise estrutural do galactano acidico dos ovos de pomacea lineata e avaliacao de suas atividades proliferativa e antiinflamatoria

The acidic galactan (AG) was obtained by extraction and proteolysis by acetone precipitation of the eggs of the mollusc Pomacea lineata. Its structure was elucidated by a combination of chemical analysis, the intrinsic viscosity and NMR spectroscopy 1D and 2D. Biological aspects of AG were evaluated by in vivo testing of healing and peritonitis induced (anti-inflammatory activity) and in vitro assays of cytotoxicity (MTT). This polymer showed a simple structure without the presence of sulfate and uronic acids in its structure. Its intrinsic viscosity and relative were evaluated at 0.44 ± 0.05 and 1.744± 0.07 dl.g-1. Spectroscopy showed that the AG has a constitution composed predominantly of β-D-galactosis, and β-D-glucosamine-NAcetil that comes in a smaller proportion in chain. The character of this acidic polysaccharide is given by the presence of pyruvate in the molecule, forming a cyclic acetal of six states, located in β-D-galactosis. The involvement of AG in the healing process was evaluated and the histological analysis revealed that there was so early in the process of healing, a great stimulation of macrophages with granuloma formation. Suggesting that AG may have promoted the advance of biological events required for tissue healing. In the trial of the GA-induced peritonitis showed dose dependent, demonstrating the anti-inflammatory effect at concentrations above 20 mg/kg, and confirming its inflammatory character and the concentration of 1mg/kg. In vitro tests used in the GA concentration of 1000 μg/mL showed proliferative activity by stimulating the growth of 3T3 cells, corroborating the findings in vivo and demonstrating the absence of cytotoxic activity

Avaliação histomorfométrica e ultra-estrutural da mucosa do cólon menor eqüino submetido a distensão

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Crescimento econômico e restrição externa: evidências empíricas na economia brasileira (1991-2010)

This study aims to investigate the influence of the balance of payments constrained on economic growth in Brazil from 1991 to 2010. With this order, are shown some of the Keynesian balance of payments constrained growth models, inspired by Thirlwall (1979) and Kaldor (1970), which are supported by important points in common, such as adherence to the principle of effective demand. Given that within this theoretical perspective, there is no consensus about the best model to explain the growth rate allowed by the balance of payments constraint, the results are presented by the representative of the empirical literature that addresses the topic, which are necessary for understand the Brazilian case. From the estimation of the income elasticity of imports (0.85) via autoregressive vectors with error correction (VEC), it was calculated five growth rates of income, as predicted by the models of Thirlwall (1979), Thirlwall and Hussain (1982), Moreno-Brid (1998, 2003) and Lourenço et al. (2011) and compared with the actual growth rate. The empirical analysis has shown that: it can not reject the presence of external constraint in the Brazilian economy, there is a strong similarity in growth rates provided by different modeling suggest that growth with external constraint. In addition, when using data in quarterly for the period after 1990 there are no factors that could cause instability in the parameters of the import function (income elasticity and price elasticity of imports) within the period, which indicates that the structural break widely associated with the year 1994 was not confirmed by this study

Modelagem e estimação de parâmetros genéticos e fenotípicos para pesos do nascimento à seleção (378 dias) de machos Nelore

Genetic parameters for weights (17, 942 records), obtained in intervals of 60 days, from the birth to selection (378 days of age), of 2,582 males of the Nellore breed was estimated in univariate analyses by the Maximum Restricted Likelihood method. The models of analysis models included the fixed effects of contemporary groups, month of birth, mother age and age when the weights were collected as covariate. Three models differing in random effects were tested: the model 1 (M1) was adjusted for the direct and maternal addictive genetic effects and maternal permanent environment; in model 2 (M2) the maternal genetic effect was excluded; and the model 3 (M3) was only adjusted for the direct addictive genetic effect. The test of likelihood (LRT) detected significant differences, for all the ages, of M2 and M1 in relation to the simple model (M3), evidencing the importance of the maternal effects. Except for the birth weight (0.40), low values (0.05 to 0.12) of h(2) were found for M1 and M2 until 8 months of age and, after this period, reasonable increase could be observed, reaching 0.28 until 13 months of age. The estimates of the total variance fraction, due to the effect of maternal permanent environment, were high and practically became unaffected between the models 1 and 2. Maternal effects, not necessarily decomposed (in genetic addictive and permanent environment), affected the Nellore males growth. Models that contemplate maternal effects, besides the genetic addictive direct effects, are more realistic to describe the trajectory of the variances in the initial phases of growth of Nelore male calves.

Índice de cobertura vegetal e sua modelagem para cultivares de soja no sul de Minas Gerais

A cobertura vegetal do solo é decisiva para redução dos efeitos erosivos do impacto direto das gotas de chuva na superfície do solo. Desta forma, objetivou-se com este estudo determinar o índice de cobertura vegetal (CV) e desenvolver modelos para sua estimativa para a cultura da soja, usando os atributos climáticos no período de chuvas intensas no Sul de Minas Gerais. As determinações da CV foram feitas semanalmente, na área experimental do Departamento de Ciência do Solo, Universidade Federal de Lavras (UFLA), no período de novembro de 1999 a maio de 2000, em 28 cultivares de soja com potencial para cultivo nesta região. Para avaliação da cobertura vegetal foi utilizada a metodologia descrita por Stocking (1988). Na modelagem procurou-se relacionar a CV com os valores acumulados dos seguintes atributos climáticos: temperatura média (Tmed), precipitação (PREC) e umidade relativa do ar (UR). Os valores de cobertura vegetal apresentaram uma amplitude de variação de 56 a 83%, sendo BR 162, LO 12 L e M. Soy 108 as cultivares mais eficientes e FT Abyara e Tucano as menos eficientes. O hábito diferencial de crescimento das cultivares ajuda a explicar esse comportamento. O modelo ajustado adequado para estimativa da CV foi: CV = 116589,976 + 0,422 . Tmed + 0,132 . PREC - 0,095 . UR + 0,000024 . Tmed², R² = 0,99 (P < 0,01). A determinação da CV nas diferentes fases de desenvolvimento da cultura é de grande importância, uma vez que seu estabelecimento coincide com o período de maior potencial erosivo das chuvas na região estudada.

Modelagem numérica de estruturas de contenção atirantadas em areia

A numerical study on the behavior of tied-back retaining walls in sand, using the finite element method (FEM) is presented. The analyses were performed using the software Plaxis 2D, and were focused on the development of horizontal displacements, horizontal stresses, shear forces and bending moments in the structure during the construction process. Emphasis was placed on the evaluation of wall embedment, tie-back horizontal spacing, wall thickness, and free anchor length on wall behavior. A representative soil profile of a specific region at the City of Natal, Brazil, was used in the numerical analyses. New facilities built on this region often include retaining structures of the same type studied herein. Soil behavior was modeled using the Mohr-Coulomb constitutive model, whereas the structural elements were modeled using the linear elastic model. Shear strength parameters of the soil layers were obtained from direct shear test results conducted with samples collected at the studied site. Deformation parameters were obtained from empirical correlations from SPT test results carried out on the studied site. The results of the numerical analyses revealed that the effect of wall embedment on the investigated parameters is virtually negligible. Conversely, the tie-back horizontal spacing plays an important role on the investigated parameters. The results also demonstrated that the wall thickness significantly affects the wall horizontal displacements, and the shear forces and bending moments within the retaining structure. However, wall thickness was not found to influence horizontal stresses in the structure

Modelos para análise e dimensionamento de painéis de alvenaria estrutural

The main objective of this thesis was the study of bracing panels of structural masonry, by applying the Finite Element Method and Strut and Tie Method. It was analyzed the following aspects: the effect of orthotropy on the behavior of the panels; distribution of horizontal forces between panels for buildings; comparison between Equivalent Frame and Finite Elements models; panels design with the Strut and Tie Method. The results showed that one should not disregard the orthotropy, otherwise this can lead to models stiffer than the real. Regarding the distribution of horizontal forces, showed that the disregard of lintels and shear deformation leads to significant differences in the simplified model. The results showed also that the models in Finite Element and Equivalent Frame exhibit similar behavior in respect to stiffness of panels and stress distribution over the sessions requested. It was discussing criteria for designing Strut and Tie Method models in one floor panels. Then, the theoretical strength these panels was compared with the rupture strength of panels tested in the literature. The theoretical maximum strength were always less than the rupture strength of the panels obtained in tests, due to the fact that the proposed model cannot represent the behavior of the masonry after the start of the panel cracking due to plasticization of the reinforcement

Modelagem da decisão por pacotes de viagem: um estudo usando processo de hierarquia analítica AHP

The objective of this dissertation is to propose a Multi Criteria Decision Aid Model to be used by the costumers of the travel agencies and help them to choose the best package travel. The main objective is to contribute for the simplification of the travel package decision choice from the identification of the models of values and preference of the customers and applying them to the existing package. It is used the Analytic Hierarchy Process (AHP) method to structuralize a decision hierarchic model composed by six criteria (package cost, hotel category, security of the city, travel time, direct flight and position in ranking of the 10 most visited destination) and five real alternatives of packages for a holiday of three days created from travel agency data. The decision analysis was realized for the choice of a travel package by a group composed by two couples that regularly travels together, to which was asked to do a pairwise judgment of the criteria and the alternatives. The mains results show that, although been a group that travels together, there are different models of values in the weights of the criteria and a certain convergence in the scales of preferences of the alternatives in the criteria. It was not pointed a dominant alternative for all the members of the group separately, but an analysis of a total utility of the group shows a classification and an order of the travel packages and an alternative clearly in front of the others. The sensitivity analysis revels that there are changes in the ranking, but the two alternatives best classified in the normal analysis are the same ones in the sensitivity analysis, although with the positions changed. The analysis also led to a simplification of the process with the exclusion of alternatives dominated for the others ones. As main conclusion, it is evaluated that the model and method suggested allow a simplification of the decision process in the choice of travel packages

Modelagem de dados de falhas de equipamentos de sub-superfície em poços de petróleo da Bacia Potiguar

This master´s thesis presents a reliability study conducted among onshore oil fields in the Potiguar Basin (RN/CE) of Petrobras company, Brazil. The main study objective was to build a regression model to predict the risk of failures that impede production wells to function properly using the information of explanatory variables related to wells such as the elevation method, the amount of water produced in the well (BSW), the ratio gas-oil (RGO), the depth of the production bomb, the operational unit of the oil field, among others. The study was based on a retrospective sample of 603 oil columns from all that were functioning between 2000 and 2006. Statistical hypothesis tests under a Weibull regression model fitted to the failure data allowed the selection of some significant predictors in the set considered to explain the first failure time in the wells

Modelagem de decisão na seleção de equipamento: um estudo usando o processo analítico hierárquico na contratação de sondas de perfuração de poços de petróleo

The main goal of this dissertation is to develop a Multi Criteria Decision Aid Model to be used in Oils and Gas perforation rigs contracts choices. The developed model should permit the utilization of multiples criterions, covering problems that exist with models that mainly use the price of the contracts as its decision criterion. The AHP has been chosen because its large utilization, not only academic, but in many other areas, its simplicity of use and flexibility, and also fill all the requirements necessary to complete the task. The development of the model was conducted by interviews and surveys with one specialist in this specific area, who also acts as the main actor on the decision process. The final model consists in six criterions: Costs, mobility, automation, technical support, how fast the service could be concluded and availability to start the operations. Three rigs were chosen as possible solutions for the problem. The results reached by the utilizations of the model suggests that the utilization of AHP as a decision support system in this kind of situation is possible, allowing a simplifications of the problem, and also it s a useful tool to improve every one involved on the process s knowledge about the problem subject, and its possible solutions

Modelagem de arranjos institucionais para implementação da diretriz de sistema de gestão de segurança e saúde ocupacional da organização internacional do trabalho ILO/OSH 2001 no brasil

The commitment assumed by Brazil to ILO in order to pursue actions toward the ILO/OSH-2001 adoption in the country poses the issue of modeling the institutional arrangement the set roles and relationship between government, standards organizations, health and safety organizations, professionals and other institutions to deploy the ILO/OSH-2001. This Thesis develop institutional arrangement models based on the current model and also in the ISO 9000 scheme and others. It is studied the US case with OSHA and VPP, the OHSAS 18001 and ANSI/AIHA Z-10, in addition to actual context of the regulating norms NR s. The scenarios developed are put to evaluation on feasibility, potential changes and effects on current MTE auditors work scheme. The main results are five scenarios developed and that the MTE auditors tend to be reactive to the change toward the ILO/OSH-2001.

Modelagem situada de metodologia da oficina de desenho de renda de bilros

The bobbin lace, a secular art in the process of extinction in the Village Ponta Negra in Natal, Brazil, was one of the main means of income generation for some families in town, but over time, there was growing disaffection of the younger generation to learn and practice this art, due to the high demand of time for production and insufficient and not guaranteed financial return . This project aims to promote the recovery of control over the product in the production of bobbin lace in the village of Ponta Negra, by design and implementation of a workshop for the transfer of drawing techniques in the Production Center of Craft in Village of Ponta Negra. This design was based on the methodology of Ergonomic Work Analysis and in the concepts of anthropotechnology and technology social. The ergonomic analysis, by advocating and enforcing the social and technical building, was essential for the modeling of this workshop, as allowed the construction of a social participative device , with the participation of the community groups and the external group of researchers, in a process of social construction technique. As a result, it was observed that the transfer of technical design of bobbin lace molds came to complement the learning of art office, providing solutions to promote the sustainable development of the group of tenants, in an attempt to reduce the risk of extinction eminent, and also contributed to reactivate a network of economic activities interconnected to the craft, such as the production of cushions, lace and easels

Uma modelagem de indicadores de desempenho para instituições de ensino superior no Brasil na abordagem do balanced scorecard: um estudo com instituições privadas

This Master of Science Thesis deals with a BSC modeling for higher education institution focusing on private institution in the Brazilian context. It‟s accomplished a literature review in order to understand the BSC and its application to for profit and non for profit organizations and as a main result it is proposed a BSC conceptual model with a new perspective (Government) and a change in the hierarchy of the main BSC perspective equaling financial to customer/society. Taking the national higher education assessment system of Education Ministry indicators a model is deployed and the relations between the indicators are measured with the Pearson correlation coefficient. As a result a model emerges with sound relations of indicators but a improvement in the financial indicators is needed