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

Representações sociais do comportamento agressivo do homem sob a ótica da mulher em situação de violência

We aim to understand the social representations of man's aggressive behavior from the perspective of women in situations of domestic violence. This is a descriptive, exploratory and representational study, whose methodological approach falls into the qualitative category. We chose as a scenario for research, by the Reference Center for Citizen Women (CRMC), Natal / RN. The criteria for selection of participants were women who lived/live in situations of domestic violence, with affective or relationship bonding with the assailant, in psychological and emotional positions appropriated to the reality; that are being protected or assisted by the service listed above; whose aggressor is male. We adopted as data collection instruments: questionnaire, Drawing-Story (DE) and a field diary. For analysis of textual data, we decided to use the ALCESTE software conjugated to editing analyze and initial reading. Were investigated 20 women victims of domestic violence, whose author of the attacks was the husband/partner. We identified, from the respondents, that 70% (n = 14) of men with aggressive behavior also had a family history of violence and fragile family relationships. About the physical and emotional condition of the assailant at the time of violence, 50% (n = 10) of these men, regardless the use of alcohol, had often quarrelsome and/or nervous behavior, impatient and unpredictable humor facing a setback, worry or annoyance. Regarding the nature of violence, we observed that women were victims of all types of violence, however, the psychological prevailed in 100% of cases. The corpus "Men" has three classes, whose focuses are, respectively: resignation, denounce and violence/aggression, being possible categorizing them as well: Category 1: The imprisonment of women; Category 2: Violence and its meanings; Category 3: Breaking the violent cycle. We show that the social representations of man s aggressive behavior, from the women in situations of violence, are anchored in the social roles of men in family and society, becoming a dominant model of masculinity. It is aimed, on one hand, from the reproduction of what is already known and/or experienced by male aggressors in the family, as repetitions of behavior. And on the other, present themselves as a state of illness, addiction or psychopathy

Avaliação tribológica dos polímeros NBR, PTFE e PTFE gravitado em contato com aço AISI 52100

Low cost seals are made of NBR, Nitrile Butadiene Rubber, a family of unsaturated copolymers that is higher resistant to oils the more content of nitrile have in its composition, although lower its flexibility. In Petroleum Engineering, NBR seal wear can cause fluid leakage and environmental damages, promoting an increasing demand for academic knowledge about polymeric materials candidate to seals submitted to sliding contacts to metal surfaces. This investigation aimed to evaluate tribological responses of a commercial NBR, hardness 73 ± 5 Sh A, polytetrafluoroethylene (PTFE), hardness 60 ± 4 HRE and PTFE with graphite, 68 ± 6 HRE. The testings were performed on a sliding tribometer conceived to explore the tribological performance of stationary polymer plane coupons submitted to rotational cylinder contact surface of steel AISI 52100, 20 ± 1 HRC Hardness, under dry and lubricated (oil SAE 15W40) conditions. After screening testings, the normal load, relative velocity and sliding distance were 3.15 N, 0.8 m/s and 3.2 km, respectively. The temperatures were collected over distances of 3.0±0.5 mm and 750±50 mm far from the contact to evaluate the heating in this referential zone due to contact sliding friction by two thermocouples K type. The polymers were characterized through Thermogravimetric Analysis (TGA), Differential Scanning Calorimetry (DSC) and Dynamic Mechanical Analysis (DMA). The wear mechanisms of the polymer surfaces were analyzed by Scanning Electron Microscopy (SEM) and EDS (Energy-Dispersive X-ray Spectroscopy). NBR referred to the higher values of heating, suggesting higher sliding friction. PTFE and PTFE with graphite showed lower heating, attributed to the delamination mechanism

Entre a fé, a obra social e a publicidade: uma análise crítica do discurso da responsabilidade social da Igreja Universal do Reino de Deus

Situated on Applied Linguistics (PENNYCOOK, 1998; MOITA LOPES, 2003, 2006, 2008, 2009), this thesis, which is inscribed in a qualitative-interpretative approach of a critical analysis perspective , lies on the speech of social responsibility and the way like that is employed in seeking for legitimacy and prestige within the neopentecostal brazilian religious field, more specifically of the Universal Church of the Kingdom of God. The general goal of this research is t reflect upon the speech on social responsibility and the rethoric of selfpromotion of the Universal Church through the role of social actors in the making of his her identities, materialized in the newspaper Folha Universal. In order to achieve that, we have conjugated, in this research, social and discursive analysis. On the linguistic-discursive approach, the research is based on the Critical Analysis of Discourse (ACD), specially in Fairclough (2001, 2003, 2006), a proposal that provides theoretical-methodological tools to investigate the language beyond the linguistic structures , that is, the discourse, social practices in which it occurs and more ample structures. Theoretical assumptions were also used of Sistemico-Functional Linguistics(LSF), matching with categories of the Transitivity System of Halliday (1994, 2004), of the forms of representation of social actors in the socioeconomic perspective by Van Leeuwen (1997, 2008) and of the Appraisal system by Martin and White (2005). As we develop the argumentation on thesobre social role of religion in this thesis, we make use of the authors such as Freston (1994), Oro (1997, 2003), Campos (1996, 1999), Mariano (1999), Meneses (2008), among several ones. We have also used a series of concepts and categories coming from the field of communication and marketing on the business social responsability and social marketing . In this area, we take as references the contributions of Bueno (2003), Fossá and Sartoretto (2003) and Zenone (2006). The corpus of the work is framed by news taken at the newspaper Folha Universal, in which are given the social responsibility actions of the church . The timeframe used was on the editions of 2010 thru 2012. Results found at he analysis of the News lead to semantic features of Assessment of Affection, Judgment and Appreciation, many times followed by Gradation, and the Attribution, one of the subsystems of the Attachment, are evidence of positive assessments for the Universal Church and its agents and make up rethorical elements which provide structure for the discourse of the Universal Church at the newspaper Folha Universal consisted of its image (style) of social responsibility . Results show that the most frequente social actors of the discourse are, on one hand, the Universal Church itself and its volunteers, famous (actors, actresses, presenters), politicians and authorities, on the other hand, the population which was helped by the Church social projects . The first group seems to be Always activated, however the second one, most of the time rather passive. These are also represented by assimilation in most of the occurrences, however the other ones by individualization and nomination entitled by honorification, except for the volunteers that are represented either as an individual, or as a group

Obtenção e caracterização do sistema compósito alginato de sódio-dióxido de titânio em formas de pó e de membrana

The alginates are copolymers of 1→4-linked β-D-mannuronic acid (M) and α-Lguluronic acid (G) residues that are arranjed in a block structure along a linear chain. Titanium dioxide, TiO2, is a ceramic material and can exist in three distinct crystallography forms: anatase, brookite and rutile. composites of organic and inorganic materials have better properties than the components alone. Thus, this study aims to synthesize, characterize and analyze the composite NaAlg-TiO2 in the form of powder and film. The synthesis of composite powders was performed using the sol-gel process and obtain the composite film was performed using the slow evaporation process, then the composites were analyzed by infrared spectroscopy, fluorescence x ray, thermal analysis, attenuated total reflection (ATR), x ray diffraction and impedance spectroscopy. The X ray diffraction patterns of composite powders show that with increasing calcination temperature, there were no complete transition of rutile-anatase crystalline phase, since at all temperatures studied (300, 500, 700, 900 and 1100ºC) were observed peaks of anatase phase. Thermal analysis shows that at 400°C caused the decomposition of sodium alginate in sodium carbonate and above 600°C, we observe an exothermic peak related to the decomposition of sodium carbonate and in the presence of titanium dioxide becomes sodium titanate. The XRD results confirm the formation of sodium carbonate at 700ºC and the formation sodium titanate in the temperature range 900-1100ºC. The sodium titanate influenced the electrical properties of the material, because with increasing temperature there was a decrease in conductivity, probably due to the creation of Ti vacancies, since the sodium can induce the reduction of surface Ti4+ ions into Ti3+ species. The infrared spectra of the composites in the form of powder and film showed a small shift in the bands compared to the spectrum of pure alginate, indicating that these shifts, even small ones, have evidence of miscibility between the polymer and ceramic material

Avaliação das propriedades físico-químicas de sistemas a base de carboximetilcelulose e poli (N-isopropilacrilamida) em soluções aquosas para aplicação na indústria do petróleo

Sustainable development is a major challenge in the oil industry and has aroused growing interest in research to obtain materials from renewable sources. Carboxymethylcellulose (CMC) is a polysaccharide derived from cellulose and becomes attractive because it is water-soluble, renewable, biodegradable and inexpensive, as well as may be chemically modified to gain new properties. Among the derivatives of carboxymethylcellulose, systems have been developed to induce stimuli-responsive properties and extend the applicability of multiple-responsive materials. Although these new materials have been the subject of study, understanding of their physicochemical properties, such as viscosity, solubility and particle size as a function of pH and temperature, is still very limited. This study describes systems of physical blends and copolymers based on carboxymethylcellulose and poly (N-isopropylacrylamide) (PNIPAM), with different feed percentage compositions of the reaction (25CMC, 50CMC e 75CMC), in aqueous solution. The chemical structure of the polymers was investigated by infrared and CHN elementary analysis. The physical blends were analyzed by rheology and the copolymers by UV-visible spectroscopy, small-angle X-ray scattering (SAXS), dynamic light scattering (DLS) and zeta potential. CMC and copolymer were assessed as scale inhibitors of calcium carbonate (CaCO3) using dynamic tube blocking tests and chemical compatibility tests, as well as scanning electron microscopy (SEM). Thermothickening behavior was observed for the 50 % CMC_50 % PNIPAM and 25 % CMC_75 % PNIPAM physical blends in aqueous solution at concentrations of 6 and 2 g/L, respectively, depending on polymer concentration and composition. For the copolymers, the increase in temperature and amount of PNIPAM favored polymer-polymer interactions through hydrophobic groups, resulting in increased turbidity of polymer solutions. Particle size decreased with the rise in copolymer PNIPAM content as a function of pH (3-12), at 25 °C. Larger amounts of CMC result in a stronger effect of pH on particle size, indicating pH-responsive behavior. Thus, 25CMC was not affected by the change in pH, exhibiting similar behavior to PNIPAM. In addition, the presence of acidic or basic additives influenced particle size, which was smaller in the presence of the additives than in distilled water. The results of zeta potential also showed greater variation for polymers in distilled water than in the presence of acids and bases. The lower critical solution temperature (LCST) of PNIPAM determined by DLS corroborated the value obtained by UV-visible spectroscopy. SAXS data for PNIPAM and 50CMC indicated phase transition when the temperature increased from 32 to 34 °C. A reduction in or absence of electrostatic properties was observed as a function of increased PNIPAM in copolymer composition. Assessment of samples as scale inhibitors showed that CMC performed better than the copolymers. This was attributed to the higher charge density present in CMC. The SEM micrographs confirmed morphological changes in the CaCO3 crystals, demonstrating the scale inhibiting potential of these polymers