The correlation between electronic structure and antimalarial activity of alkoxylated and hydroxylated chalcones

Chalcones have shown potential to several pharmacological applications including antimalarial properties. We employed multivariate data analysis to correlate the antimalarial activity with electronic structure descriptors obtained through quantum mechanical calculations. The results show high statistical significance and bring valuable insights in order to design new compounds. © 2013 Springer Science+Business Media New York.

Phylogeographic Structure And Outbreeding Depression Reveal Early Stages Of Reproductive Isolation In The Neotropical Orchid Epidendrum Denticulatum

Phylogeographic studies provide an important framework for investigating the mechanisms operating during the earliest stages of speciation, as reproductive barriers can be examined among divergent lineages in a geographic context. We investigated the evolution of early stages of intrinsic postmating isolation among different populations and lineages of Epidendrum denticulatum, a Neotropical orchid distributed across different biomes in South America. We estimated genetic diversity and structure for both nuclear and plastid markers, using a haplotype network, differentiation tests, Bayesian assignment analysis, and divergence time estimates of the main lineages. Reproductive barriers among divergent lineages were examined by analyzing seed viability following reciprocal crossing experiments. Strong plastid phylogeographic structure was found, indicating that E. denticulatum was restricted to multiple refuges during South American forest expansion events. In contrast, significant phylogeographic structure was not found for nuclear markers, suggesting higher gene flow by pollen than by seeds. Large asymmetries in seed set were observed among different plastid genetic groups, suggesting the presence of polymorphic genic incompatibilities associated with cytonuclear interactions. Our results confirm the importance of phylogeographic studies associated with reproductive isolation experiments and suggest an important role for outbreeding depression during the early stages of lineage diversification. © 2013 The Society for the Study of Evolution.

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)

Effect of the ZrO2 phase on the structure and behavior of supported Cu catalysts for ethanol conversion

The effect of amorphous (am-), monoclinic (m-), and tetragonal (t-) ZrO2 phase on the physicochemical and catalytic properties of supported Cu catalysts for ethanol conversion was studied. The electronic parameters of Cu/ZrO2 were determined by in situ XAS, and the surface properties of Cu/ZrO2 were defined by XPS and DRIFTS of CO-adsorbed. The results demonstrated that the kind of ZrO2 phase plays a key role in the determination of structure and catalytic properties of Cu/ZrO 2 catalysts predetermined by the interface at Cu/ZrO2. The electron transfer between support and Cu surface, caused by the oxygen vacancies at m-ZrO2 and am-ZrO2, is responsible for the active sites for acetaldehyde and ethyl acetate formation. The highest selectivity to ethyl acetate for Cu/m-ZrO2 catalyst up to 513 K was caused by the optimal ratio of Cu0/Cu+ species and the high density of basic sites (O2-) associated with the oxygen mobility from the bulk m-ZrO2. © 2013 Elsevier Inc. All rights reserved.

Influence of current density on crystalline structure and magnetic properties of electrodeposited Co-rich CoNiW alloys

The influence of current density, at the interval 5-100 mA cm-2, on the structural and magnetic properties of electrodeposited (Co 100-xNix)100-yWy alloys (x = 23-33.5 at. % Ni, y = 1.7-7.3 at. % W) was studied from a glycine-containing bath. W-content decreases with the increase of the current density magnitude. X-ray data have shown stabilization of hexagonal close packed, face centered cubic or a mixture of these structures by modulating the applied cathodic current density, for values lower than 50 mA cm-2. Two structural phase transitions were observed: one from hexagonal close packed to face centered cubic structural transition occurring for a current density of 20 mA cm -2, and another one, from cubic crystalline phase to amorphous state, which happens for values higher than 50 mA cm-2. These structural phase transitions seem to be associated with the W-content as well as average crystalline grain sizes that reduce with increasing the current density value. The grain size effect may explain the face centered cubic stabilization in Co-rich CoNiW alloys, which was initially assumed to be basically due to H-adsorption/incorporation. Magnetic properties of Co-rich CoNiW alloys are strongly modified by the current density value; as a result of the changes on the W-content and their structural properties© 2013 Elsevier B.V. All rights reserved.

Structure and kinetics of formation of APTS/GPTS-derived organic/inorganic hybrids

The structure and the kinetics of formation of APTS/GPTS-derived organic/inorganic hybrids were studied in situ by small-angle-X-ray scattering. The data were interpreted in terms of a process of primary particles formation and growth of mass-fractal clusters. At the very early stage, the population of the nonfractal primary particles (D = 3) increases with time. As the mass-fractal clusters appear (D < 3) as a result of the aggregation process, the radius of gyration, Rg, of the clusters increases on average. At advanced stages of aggregation, the clusters grow in a mechanism in which the number of particles per clusters increases while the number of clusters diminishes with time, in such a way that the correlation volume of the clusters, Vc, fulfills the relationship Vc â̂ R g D, in agreement with a mass-fractal character of the clusters. These results supporting a cluster-cluster aggregation process, together with the typically very low value found for the mass-fractal dimension D, are in favor of a diffusion-controlled cluster aggregation mechanism. © 2013 American Chemical Society.

Disentangling the influences of habitat structure and limnological predictors on stream fish communities of a coastal basin, southeastern Brazil

Em ambientes de riacho, fatores relacionados à estrutura dos habitats e limnologia interagem regulando os padrões de transferência de energia e matéria, afetando a composição da comunidade de peixes. Em bacias costeiras do sudeste do Brasil as características limnológicas e estrutura dos habitats diferem entre riachos de águas claras e pretas. Os primeiros são compostos por uma variedade de tipos de substrato, possuem velocidades de corrente mais elevadas e baixa condutividade, enquanto os últimos apresentam substrato arenoso, baixas velocidades de corrente e águas escuras e ácidas. Neste trabalho analisamos a importância relativa da estrutura dos habitats e das variáveis limnológicas como preditores dos padrões de composição em comunidades de peixes de riachos. Oito riachos de primeira a terceira ordem foram amostrados na planície costeira da bacia do rio Itanhaém. Capturamos 34 espécies e verificamos que a composição das comunidades foi influenciada por fatores estruturais e limnológicos, sendo os primeiros mais importantes. Uma fração de variação que não pode ser totalmente decomposta, deve-se à influência conjunta da limnologia e estrutura dos habitats. Algumas das espécies restritas aos riachos de águas pretas provavelmente apresentam adaptações fisiológicas e comportamentais para lidar com os baixos níveis de pH. Quando foram examinados somente os riachos de águas claras, toda a variação explicada na composição da comunidade de peixes foi atribuída aos fatores estruturais, devido a preferências específicas por diferentes características de hábitats.

Revisiting AFLP fingerprinting for an unbiased assessment of genetic structure and differentiation of taurine and zebu cattle

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

Pretreatment of sugarcane bagasse with microwaves irradiation and its effects on the structure and on enzymatic hydrolysis

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

Experimental and Theoretical Investigations of Electronic Structure and Photoluminescence Properties of beta-Ag2MoO4 Microcrystals

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Structure and thermal behavior of PMMA-polysilsesquioxane organic-inorganic hybrids

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Er3+-doped Y2O3 obtained by polymeric precursor: Synthesis, structure and upconversion emission properties

The relentless pursuit for materials containing rare earth ions with photoluminescent properties has led to several studies with applications in the development of new technologies. The main focus of this work is the preparation of Er3+-doped polycrystalline Y2O3 with photoluminescent properties using PEG as an organic precursor and heat-treated at different temperatures. The methodology used in this synthesis is highly attractive due to its high feasibility for improved technology and low cost for preparing materials. The behavior of the viscous resin has been evaluated and the final compounds exhibited the formation of a cubic polycrystalline phase, which is able to support variations in Er3+ doping concentrations up to 10 mol%, without significant changes in the polycrystalline parameters. The values of the nanocrystallite size calculated by Scherrer's equation showed direct dependence on the heat-treatment temperature as well as the Er3+ concentration. Intense emission in the visible region under excitation at 980 nm was attributed to an upconversion phenomenon assigned to the intraconfigurational f-f transitions of Er3+ ions. The upconversion mechanism was investigated and it was demonstrated that the higher intense emission in the red region in comparison to the emission in the green region is related to the crystallite size. The studies about the intensity showed the dependence of upconversion emission of power source, indicating that two-photon are responsible for the green and red photoluminescence. These polycrystalline materials exhibit properties that make them promising for use in solar energy systems, C-telecom band or solid-state laser devices. (C) 2014 Elsevier B.V. All rights reserved.

Insight into the Effects of Fe Addition on the Local Structure and Electronic Properties of SrTiO3

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

History, structure, and genetic diversity of Brazilian Gir cattle

The Gir cattle breed (Bos indicus) is an important genetic resource for milk production throughout the tropics. The small number of Gir animals introduced in Brazil, rapid dissemination of this breed recently, and the intensification of selection practices could contribute to increase of inbreeding level and reduce genetic diversity in this population. The population was analyzed in terms of pedigree completeness level, inbreeding coefficient, coancestry, generation interval, effective population size, effective number of founders and ancestors, among others. Despite the low mean inbreeding (around 2%), minor problems were identified in the population structure of the Brazilian Gir cattle, e.g., trend of narrower bottlenecks in the pedigree in recent years. The effective population sizes based on inbreeding (94) or coancestry (165.9) as well as the effective number of ancestors (76) and founders (143) were relativity high. The major subdivision of the Gir breed was observed between 1993 and 2002 (dairy and dual-purpose herds, wide use of within-herd matings). In this period the level of inbreeding remained at a higher level, there was a small increase in coancestry and the number of equivalent subpopulations was approximately 6. After 2002, there was genetic exchange between subpopulations, reduction in the average inbreeding, pronounced increase in the average coancestry, and the number of equivalent subpopulations was about 2. Furthermore, it was found that the mean generation interval of the population tended to increase in recent years (around 9 years). About 23% of genetic diversity has been lost since the first generation of founders. Based on the effective population size, number of equivalent subpopulations, inbreeding, coancestry, and loss of genetic diversity, the Gir population is still highly structured, but there is ample room for artificial selection. The results regarding the effective number of founders and ancestors in the present population demonstrate the existence of bottlenecks in the pedigree and indicate the need for population structure monitoring. Nevertheless, the Brazilian Gir breed can perfectly face a breeding program with high selection intensity. (C) 2014 Elsevier B.V. All rights reserved.