Advanced QSAR Studies on PPAR delta Ligands Related to Metabolic Diseases

PPAR delta is a nuclear receptor that, when activated, regulates the metabolism of carbohydrates and lipids and is related to metabolic syndrome and type 2 diabetes. To understand the main interactions between ligands and PPAR delta, we have constructed 2D and 3D QSAR models and compared them with HOMO, LUMO and electrostatic potential maps of the compounds studied, as well as docking results. All QSAR models showed good statistical parameters and prediction outcomes. The QSAR models were used to predict the biological activity of an external test set, and the predicted values are in good agreement with the experimental results. Furthermore, we employed all maps to evaluate the possible interactions between the ligands and PPAR delta. These predictive QSAR models, along with the HOMO, LUMO and MEP maps, can provide insights into the structural and chemical properties that are needed in the design of new PPAR delta ligands that have improved biological activity and can be employed to treat metabolic diseases.

Natural fiber-reinforced thermoplastic starch composites obtained by melt processing

Thermoplastic starch (TPS) from industrial non-modified corn starch was obtained and reinforced with natural strands. The influence of the reinforcement on physical-chemical properties of the composites obtained by melt processing has been analyzed. For this purpose, composites reinforced with different amounts of either sisal or hemp strands have been prepared and evaluated in terms of crystallinity, water sorption, thermal and mechanical properties. The results showed that the incorporation of sisal or hemp strands caused an increase in the glass transition temperature (T-g) of the TPS as determined by DMTA. The reinforcement also increased the stiffness of the material, as reflected in both the storage modulus and the Young's modulus. Intrinsic mechanical properties of the reinforcing fibers showed a lower effect on the final mechanical properties of the materials than their homogeneity and distribution within the matrix. Additionally, the addition of a natural latex plasticizer to the composite decreased the water absorption kinetics without affecting significantly the thermal and mechanical properties of the material. (c) 2012 Elsevier Ltd. All rights reserved.

Interaction between bradykinin potentiating nonapeptide (BPP9a) and beta-cyclodextrin: A structural and thermodynamic study

Herein, we demonstrate the physical and chemical characterizations of the supramolecular complex formed between beta-cyclodextrin (beta CD) and bradykinin potentiating nonapeptide (BPP9a), an endogenous toxin found in Bothrops jararaca. Circular dichroism results indicate a conformational change in the BPP9a secondary structure upon its complexation with beta CD. Nuclear magnetic resonance results, mainly from NOESY experiments, and theoretical calculations showed a favorable interaction between the tryptophan residue of BPP9a and the beta CD cavity. Thermodynamic inclusion parameters were investigated by isothermal titration calorimetry, demonstrating that beta CD/BPP9a complex formation is an exothermic process that results in a reduction in entropy. Additionally, in vitro degradation study of BPP9a against trypsin (37 degrees C, pH 7.2) showed higher stability of peptide in presence of beta CD. This beta CD/BPP9a complex, which presents new chemical properties arising from the peptide inclusion process, may be useful as an antihypertensive drug in oral pharmaceutical formulations. (C) 2011 Elsevier B.V. All rights reserved.

Aerosol profiling with lidar in the Amazon Basin during the wet and dry season

For the first time, multiwavelength polarization Raman lidar observations of optical and microphysical particle properties over the Amazon Basin are presented. The fully automated advanced Raman lidar was deployed 60 km north of Manaus, Brazil (2.5 degrees S, 60 degrees W) in the Amazon rain forest from January to November 2008. The measurements thus cover both the wet season (Dec-June) and the dry or burning season (July-Nov). Two cases studies of young and aged smoke plumes are discussed in terms of spectrally resolved optical properties (355, 532, and 1064 nm) and further lidar products such as particle effective radius and single-scattering albedo. These measurement examples confirm that biomass burning aerosols show a broad spectrum of optical, microphysical, and chemical properties. The statistical analysis of the entire measurement period revealed strong differences between the pristine wet and the polluted dry season. African smoke and dust advection frequently interrupt the pristine phases during the wet season. Compared to pristine wet season conditions, the particle scattering coefficients in the lowermost 2 km of the atmosphere were found to be enhanced, on average, by a factor of 4 during periods of African aerosol intrusion and by a factor of 6 during the dry (burning) season. Under pristine conditions, the particle extinction coefficients and optical depth for 532 nm wavelength were frequently as low as 10-30 Mm(-1) and <0.05, respectively. During the dry season, biomass burning smoke plumes reached to 3-5 km height and caused a mean optical depth at 532 nm of 0.26. On average during that season, particle extinction coefficients (532 nm) were of the order of 100 Mm(-1) in the main pollution layer (up to 2 km height). Angstrom exponents were mainly between 1.0 and 1.5, and the majority of the observed lidar ratios were between 50-80 sr.

Nutrients and Nonessential Elements in Soil after 11 Years of Wastewater Irrigation

Irrigation of citrus (Citrus aurantium L. x Citrus paradise Macf.) with urban reclaimed wastewater (RWW) can be economical and conserve fresh water. However, concerns remain regarding its deleterious effects on soil quality. We investigated the ionic speciation (ISP) of RWW and potential impacts of 11 yr of irrigation with RWW on soil quality, compared with well-water (WW) irrigation. Most of nutrients (similar to 53-99%) in RWW are free ionic species and readily available for plant uptake, such as: NH4+, NO3-, K+, Ca2+, Mg2+, SO42-, H3BO3, Cl-, Fe2+, Mn2+, Zn2+, Co2+, and Ni2+, whereas more than about 80% of Cu, Cr, Pb, and Al are complexed with CO3-, OH-, and/or organic matter. The RWW irrigation increased the availability and total concentrations of nutrients and nonessential elements, and soil salinity and sodicity by two to three times compared with WW-irrigated soils. Although RWW irrigation changed many soil parameters, no difference in citrus yield was observed. The risk of negative impacts from RWW irrigation on soil quality appears to be minimal because of: (i) adequate quality of RWW, according to USEPA limits; (ii) low concentrations of metals in soil after 11 yr of irrigation with RWW; and (iii) rapid leaching of salts in RWW-irrigated soil during the rainy season.

Effects of tannery sludge application on physiological and fatty acid profiles of the soil microbial community

The impact of tannery sludge application on soil microbial community and diversity is poorly understood. We studied the microbial community in an agricultural soil following two applications (2006 and 2007) of tannery sludge with annual application rates of 0.0,2.3 and 22.6 Mg ha(-1). The soil was sampled 12 and 271 days after the second (2007) application. Community structure was assessed via a phospholipid fatty acid analysis, and the physiological profile of the soil microbial community via the Biolog method. Tannery sludge application changed soil chemical properties, increasing the soil pH and electrical conductivity as well as available P and mineral N concentrations. The higher sludge application rate changed the community structure and the physiological profile of the microbial community at both sampling dates. However, there is no clear link between community structure and carbon substrate utilization. According to the Distance Based Linear Models Analysis, the fatty acids 16:0 and 117:0 together contributed 84% to the observed PLFA patterns, whereas the chemical properties available P, mineral N, and Ca, and pH together contributed 54%. At 12 days, tannery sludge application increased the average well color development from 0.46 to 0.87 after 48 h, and reduced the time elapsed before reaching the midpoint carbon substrate utilization (s) from 71 to 44 h, an effect still apparent nine months after application of the higher sludge application rate. The dominant signature fatty acids and kinetic parameters (r and s) were correlated to the concentrations of available P. Ca, mineral N, pH and EC. (c) 2012 Elsevier B.V. All rights reserved.

Femtosecond Laser in Polymeric Materials: Microfabrication of Doped Structures and Micromachining

The use of laser light to modify the material's surface or bulk as well as to induce changes in the volume through a chemical reaction has received great attention in the last few years, due to the possibility of tailoring the material's properties aiming at technological applications. Here, we report on recent progress of microstructuring and microfabrication in polymeric materials by using femtosecond lasers. In the first part, we describe how polymeric materials' micromachining, either on the surface or bulk, can be employed to change their optical and chemical properties promising for fabricating waveguides, resonators, and self-cleaning surfaces. In the second part, we discuss how two-photon absorption polymerization can be used to fabricate active microstructures by doping the basic resin with molecules presenting biological and optical properties of interest. Such microstructures can be used to fabricate devices with applications in optics, such as microLED, waveguides, and also in medicine, such as scaffolds for tissue growth.

Mudanças químicas e fitodisponibilidade de zinco estimada por método isotópico, em solo tratado com lodo de esgoto

Zn availability in Red Latossol (Rhodic Ferralsol) of different pH amended with different rates of sewage sludge was studied by the isotopic 65Zn L value method. Soil chemical properties were found to be altered by SS addition. Zn concentration and Zn derived from SS (ZnpfSS) in plant, and Zn phytoavailability (L value), were increased with increasing SS rates. The linear correlation coefficient of plant Zn with SS rates and with L value was significant at 1% probability. The L value proved an efficient method for predicting Zn phytoavailability in sewage sludge-amended soil with different pH under the soil conditions studied.

Spatial variability of soil fertility and its relationship with seed physiological potential in a soybean production area

The correlation of soil fertility x seed physiological potential is very important in the area of seed technology but results published with that theme are contradictory. For this reason, this study to evaluate the correlations between soil chemical properties and physiological potential of soybean seeds. On georeferenced points, both soil and seeds were sampled for analysis of soil fertility and seed physiological potential. Data were assessed by the following analyses: descriptive statistics; Pearson's linear correlation; and geostatistics. The adjusted parameters of the semivariograms were used to produce maps of spatial distribution for each variable. Organic matter content, Mn and Cu showed significant effects on seed germination. Most variables studied presented moderate to high spatial dependence. Germination and accelerated aging of seeds, and P, Ca, Mg, Mn, Cu and Zn showed a better fit to spherical semivariogram: organic matter, pH and K had a better fit to Gaussian model; and V% and Fe showed a better fit to the linear model. The values for range of spatial dependence varied from 89.9 m for P until 651.4 m for Fe. These values should be considered when new samples are collected for assessing soil fertility in this production area.

Interspecific variation of the bacterial community structure in the phyllosphere of the three major plant components of mangrove forests

Mangrove forests encompass a group of trees species that inhabit the intertidal zones, where soil is characterized by the high salinity and low availability of oxygen. The phyllosphere of these trees represent the habitat provided on the aboveground parts of plants, supporting in a global scale, a large and complex microbial community. The structure of phyllosphere communities reflects immigration, survival and growth of microbial colonizers, which is influenced by numerous environmental factors in addition to leaf physical and chemical properties. Here, a combination of culture-base methods with PCR-DGGE was applied to test whether local or plant specific factors shape the bacterial community of the phyllosphere from three plant species (Avicenia shaueriana, Laguncularia racemosa and Rhizophora mangle), found in two mangroves. The number of bacteria in the phyllosphere of these plants varied between 3.62 x 10(4) in A. schaeriana and 6.26 x 10³ in R. mangle. The results obtained by PCR-DGGE and isolation approaches were congruent and demonstrated that each plant species harbor specific bacterial communities in their leaves surfaces. Moreover, the ordination of environmental factors (mangrove and plant species), by redundancy analysis (RDA), also indicated that the selection exerted by plant species is higher than mangrove location on bacterial communities at phyllosphere.

Planetary nebulae and determination of the bulge-disk boundary

In this paper, a sample of planetary nebulae in the Galaxy's inner-disk and bulge is used to find the galactocentric distance that optimally separates these two populations in terms of their abundances. Statistical distance scales were used to investigate the distribution of abundances across the disk–bulge interface, while a Kolmogorov–Smirnov test was used to find the distance at which the chemical properties of these regions separate optimally. The statistical analysis indicates that, on average, the inner population is characterized by lower abundances than the outer component. Additionally, for the α-element abundances, the inner population does not follow the disk's radial gradient toward the Galactic Center. Based on our results, we suggest a bulge–disk interface at 1.5 kpc, marking the transition between the bulge and the inner disk of the Galaxy as defined by the intermediate-mass population.