Structure of thrombin complexed with selective non-electrophilic inhibitors having cyclohexyl moieties at P1

The crystal structures of five new non-electrophilic β-strand-templated thrombin active-site inhibitors have been determined bound to the enzyme. Four co-crystallize with hirugen and inhibitor isomorphously to produce thrombin-hirugen crystals (monoclinic, space group C2), while one co-crystallizes in the hexagonal system, space group P65. A 1,4-substituted cyclohexyl moiety is conserved at the P1 position of all the inhibitors, along with a fused hetero-bicyclic five- and six-membered ring that occupies the P2 site. Amino, amidino and aminoimidazole groups are attached to the cyclohexyl ring for recognition at the S1 specificity site, while benzylsulfonyl and diphenyl groups enhance the binding at the S3 subsite. The cyclohexyl groups at the P1 positions of three of the inhibitors appear to be in the energetically favored chair conformation, while the imidazole-substituted cyclohexyl rings are in a boat conformation. Somewhat unexpectedly, the two cyclohexyl-aminoimidazole groups bind differently in the specificity site; the unique binding of one is heretofore unreported. The other inhibitors generally mimic arginyl binding at S1. This group of inhibitors combines the nonelectrophilicity and selectivity of DAPA-like compounds and the more optimal binding features of the S1-S3 sites of thrombin for peptidic molecules, which results in highly potent (binding constants 12 nM-16 pM, one being 1.1 μM) and selective (ranging from 140 to 20 000 times more selective compared with trypsin) inhibitors of thrombin. The binding modes of these novel inhibitors are correlated with their binding constants, as is their selectivity, in order to provide further insight for the design of therapeutic antithrombotic agents that inhibit thrombin directly at the active site.

Lead-cadmium fluorogermanate glasses and transparent glassceramics. Spectroscopy and structure

In Lead-cadmium fluorogermanate glasses (PbF2-CdF 2-PbGeO3) the addition of metal fluorides to the base PbGeO3 glass leads to a decrease of the glass transition temperature (Tg) and to an enhancement of the ionic conductivity properties. Based on different spectroscopic techniques (19F NMR, Ge K-edge X-ryas absorption and Raman scattering) an heterogeneous glass structure is proposed at the molecular scale, which can be described by fluoride rich regions permeating the metagermanate chains. The temperature dependence of the 19F NMR lineshapes and relaxation times exhibits the qualitative and quantitative features associated with the high fluoride mobility in these systems. Eu 3+ emission and vibronic spectra are used to follow the crystallization process leading to transparent glass ceramics.

Length-weight relationships, condition and population structure of the genus Atlantoraja (Elasmobranchii, Rajidae, Arhynchobatinae) in Southeastern Brazilian waters, SW Atlantic Ocean

During the present study, 107 specimens of Atlantoraja castelnaui, 188 of A. platana, and 770 of A. cyclophora, were obtained by commercial vessels operating in Southeastern Brazil from March 2005 to April 2006. Males of A. castelnaui ranged from 17.9-111.0 cm and females from 17.4-116.0 cm total length. Males of A. platana ranged from 13.1-70.0 cm and females from 12.5-76.0 cm total length. Males of A. cyclophora ranged from 13.3-58.5 cm and females from 11.5-68.0 cm total length. Length-weight curves were sexually dimorphic in the three species. The analysis of the angular coefficient (b) demonstrated that growth (in weight) in relation to length was allometric (b>3) in males of A. castelnaui and A. platana, while isometric (b = 3) in females of these species. Conversely, growth of A. cyclphora was isometric in males, while in females it was allometric (b>3). The condition factor varied significantly throughout the year only in females of A. castelnaui.

Sperm motility of Prochilodus lineatus in relation to dilution rate and temperature of the activating medium

The objective of this study was to assess the effects of an activating solution on the sperm motility duration (SMD) of 'curimbatá', Prochilodus lineatus through of the definition of qualitative and quantitative parameters of the semen pool used in the experiment; evaluation of the effects of different ratios of semen dilution corresponding to 1-:-1, 1-:-2, 1-:-20, 1-:-200, 1-:-2000, 1-:-20-000 and 1-:-100-000 semen:dilute solution on the SMD and, assessment of the effects of different temperatures of the activating solution (5, 10, 15, 20, 25, 30, 35, 40, 45 and 50°C) on the SMD. The results of SMD were directly proportional to the dilution (P<0.05), starting from the dilution of 1-:-2 (semen:water), with 23.04-s. Were used three replicates of the semen pool for each test. Two-year-old brookstock were maintained in ponds culture conditions. In November-December 2006, twelve mature males broodfish were selected (mean weight and length of 405.8±134.2-g and 25.6±3.1-cm, respectively). The males released that semen under slight pressure of the urogenital papilla were selected for the experiment. The SMD increased proportionally to the increase in dilution, until it reached a maximum of 28.83-s for the ratio 1-:-100-000 semen: dilute solution. The results of SMD in relation to the temperature of the activating solution exhibited a quadratic behavior (P<0.05) with a maximum theoretical performance in terms of sperm motility duration of 21.36-s at a temperature of 17.3°C. Thus, for the species considered, the increase in the dilution ratio proved favorable for the rise in motility duration until the maximum value studied of 1-:-100-000 semen:dilute solution. As for the temperature of the activating solution, the best results of SMD were obtained at the temperature of 17.3°C. At higher temperatures used in the experiment (25, 30, 35, 40, 45 and 50°C), a decrease in motility duration. © 2010 Blackwell Verlag, Berlin.

The effects of soil pollution and its relation with morbidity in shoreline areas

Soil and subsoil pollution is not only significant in terms of environmental loss, but also a matter of environmental and public health. Solid, liquid and gaseous residues are the major soil contamination agents. They originate from urban conglomerates and industrial areas in which it is impossible to emphasize the chemical, petrochemical and textile industry; thermoelectric, mining, and ironmaster activities. The contamination process can thus be defined as a compound addition to soil, from what qualitative and or quantitative manners can modify soil's natural characteristics and use, producing baneful and deteriorative effects on human health. Studies have shown that human exposition to high concentration of some heavy metals found on soil can cause serious health problems, such as pulmonary or kidney complications, liver and nervous system harm, allergy, and the chronic exposition that leads to death. The present study searches for the correlation among soil contamination, done through a geochemical baseline survey of an industrial contamination area on the shoreline of Sao Paulo state. The study will be conducted by spatial analysis using Geographical Information Systems for mapping and regression analysis. The used data are 123 soil samples of percentage concentration of heavy metals. They were sampled and spatially distributed by geostatistics methods. To verify if there is a relation between heavy metals soil pollution and morbidity an executed correlation and regression analysis will be done using the pollution registers as the independent variables and morbidity as dependable variables. It is expected, by the end of the study, to identify the areas relation between heavy metals soil pollution and morbidity, moreover to be able to provide assistance in terms of new methodologies that could facilitate soil pollution control programs and public health planning. © 2010 WIT Press.

A brief discussion about image quality and SEM methods for quantitative fractography of polymer composites

The methodology for fracture analysis of polymeric composites with scanning electron microscopes (SEM) is still under discussion. Many authors prefer to use sputter coating with a conductive material instead of applying low-voltage (LV) or variable-pressure (VP) methods, which preserves the original surfaces. The present work examines the effects of sputter coating with 25 nm of gold on the topography of carbon-epoxy composites fracture surfaces, using an atomic force microscope. Also, the influence of SEM imaging parameters on fractal measurements is evaluated for the VP-SEM and LV-SEM methods. It was observed that topographic measurements were not significantly affected by the gold coating at tested scale. Moreover, changes on SEM setup leads to nonlinear outcome on texture parameters, such as fractal dimension and entropy values. For VP-SEM or LV-SEM, fractal dimension and entropy values did not present any evident relation with image quality parameters, but the resolution must be optimized with imaging setup, accompanied by charge neutralization. © Wiley Periodicals, Inc.

Local electronic structure, optical bandgap and photoluminescence (PL) properties of Ba(Zr0.75Ti0.25)O3 powders

Ba(Zr0.75Ti0.25)O3 (BZT-75/25) powders were synthesized by the polymeric precursor method. Samples were structurally characterized by X-ray diffraction (XRD), Rietveld refinement, X-ray absorption near-edge structure (XANES) and extended X-ray absorption fine structure (EXAFS) techniques. Their electronic structures were evaluated by first-principle quantum mechanical calculations based on density functional theory at the B3LYP level. Their optical properties were investigated by ultraviolet-visible (UV-Vis) spectroscopy and photoluminescence (PL) measurements at room temperature. XRD patterns and Rietveld refinement data indicate that the samples have a cubic structure. XANES spectra confirm the presence of pyramidal [TiO5] clusters and octahedral [TiO6] clusters in the disordered BZT-75/25 powders. EXAFS spectra indicate distortion of Ti-O and Ti-O-Ti bonds the first and second coordination shells, respectively. UV-Vis absorption spectra confirm the presence of different optical bandgap values and the band structure indicates an indirect bandgap for this material. The density of states demonstrates that intermediate energy levels occur between the valence band (VB) and the conduction band (CB). These electronic levels are due to the predominance of 4d orbitals of Zr atoms in relation to 3d orbitals of Ti atoms in the CB, while the VB is dominated by 2p orbitals related to O atoms. There was good correlation between the experimental and theoretical optical bandgap values. When excited at 482 nm at room temperature, BZT-75/25 powder treated at 500 C for 2 h exhibited broad and intense PL emission with a maximum at 578 nm in the yellow region. © 2013 Elsevier Ltd. All rights reserved.

Structure and dynamics of the community of periphytic algae in a subtropical reservoir (state of São Paulo, Brazil)

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

As vogais pretônicas na fala culta do Noroeste Paulista

Pós-graduação em Estudos Linguísticos - IBILCE

Educação infantil, direito à educação e gestão escolar: um retrato a partir das publicações oficiais e acadêmicas

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Consumo alimentar em Presidente Prudente-SP: subsídios para políticas públicas

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Análise do mapeamento do fluxo de informações e de materiais na cadeia de suprimentos das indústrias automobilísticas

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Um olhar avaliativo sobre o MOVA-regional no ABCD paulista: dos movimentos populares dos anos 60 à perspectiva neoliberal

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Terceiro setor: a gestão do pensar, sentir, agir

Pós-graduação em Serviço Social - FCHS

Progressive recovery of a tropical deforested stream community after a flash flood

AIM: In this study, we evaluated and compared community attributes from a tropical deforested stream, located in a pasture area, in a period before (PRED I) and three times after (POSD I, II, and III) a flash flood, in order to investigate the existence of temporal modifications in community structure that suggests return to conditions previous to the flash flood. METHODS: Biota samples included algae, macrophytes, macroinvertebrates, and fish assemblages. Changes in stream physical structure we also evaluated. Similarity of the aquatic biota between pre and post-disturbance periods was examined by exploratory ordination, known as Non-Metric Multidimensional Scaling associated with Cluster Analysis, using quantitative and presence/absence Bray-Curtis similarity coefficients. Presence and absence data were used for multivariate correlation analysis (Relate Analysis) in order to investigate taxonomic composition similarity of biota between pre and post-disturbance periods. RESULTS: Our results evidenced channel simplification and an expressive decrease in richness and abundance of all taxa right after the flood, followed by subsequent increases of these parameters in the next three samples, indicating trends towards stream community recovery. Bray-Curtis similarity coefficients evidenced a greater community structure disparity among the period right after the flood and the subsequent ones. Multivariate correlation analysis evidenced a greater correlation between macroinvertebrates and algae/macrophytes, demonstrating the narrow relation between their recolonization dynamics. CONCLUSIONS: Despite overall community structure tended to return to previous conditions, recolonization after the flood was much slower than that reported in literature. Finally, the remarkably high flood impact along with the slow recolonization could be a result of the historical presence of anthropic impacts in the region, such as siltation, riparian forest complete depletion, and habitat simplification, which magnified the effects of a natural disturbance.