Designing Novel Antitrypanosomal Agents from a Mixed Graph-Theoretical Substructural Approach

Chagas disease is nowadays the most serious parasitic health problem. This disease is caused by Trypanosoma cruzi. The great number of deaths and the insufficient effectiveness of drugs against this parasite have alarmed the scientific community worldwide. In an attempt to overcome this problem, a model for the design and prediction of new antitrypanosomal agents was obtained. This used a mixed approach, containing simple descriptors based on fragments and topological substructural molecular design descriptors. A data set was made up of 188 compounds, 99 of them characterized an antitrypanosomal activity and 88 compounds that belong to other pharmaceutical categories. The model showed sensitivity, specificity and accuracy values above 85%. Quantitative fragmental contributions were also calculated. Then, and to confirm the quality of the model, 15 structures of molecules tested as antitrypanosomal compounds (that we did not include in this study) were predicted, taking into account the information on the abovementioned calculated fragmental contributions. The model showed an accuracy of 100% which means that the ""in silico"" methodology developed by our team is promising for the rational design of new antitrypanosomal drugs. (C) 2009 Wiley Periodicals, Inc. J Comput Chem 31: 882-894. 2010

Synthesis, characterization and adsorption properties of porous mixed valent diruthenium(II,III)-terephthalate and diruthenium(II,III)-adipate polymers

Two porous mixed valent diruthenium(II,III)-dicarboxylate compounds have been prepared and characterized by spectroscopic methods, X-ray diffraction and thermogravimetry. Crystalline solids of [Ru(2)(tere)(2)Cl] center dot 3.5H(2)O (tere=terephthalate) and [Ru(2)(adip)(2)Cl] center dot 1.5H(2)O (adip=adipate) consist of extended chains in which polymeric layers of multiply metal-metal bonded [Ru(2)](5+) cores are bridged by dicarboxylate ligands in paddlewheel type geometries. Units of [Ru(2)(dicarboxylate)(2)](n)(+) are linked by axial bridging chloride ions generating three-dimensional networks. The polymers loose non-bonded water molecules at low temperatures but do not undergo thermal decomposition below 280-300 degrees C. Both of compounds exhibit high BET surface areas, [Ru(2)(tere)(2)Cl]: 235 m(2) g(-1) and [Ru(2)(adip)(2)Cl]: 281 m(2) g(-1), and occlude similar numbers of mol of N(2) per mol of metal. The terephthalate ligand generated an organized structure with supermicropores (total pore size of 0.24 cm(3) g(-1)) while the adipate ligand led to a mesoporous structure (total pore sizes of 0.47 cm(3) g(-1)) for the corresponding diruthenium(II,III)-dicarboxylate polymers. (c) 2008 Elsevier B.V. All rights reserved.

Effects of the partial replacement of La by M (M=Ce, Ca and Sr) in La(2-x)M(x)CuO(4) perovskites on catalysis of the water-gas shift reaction

The performance of La(2-x)M(x)CuO(4) perovskites (where M = Ce, Ca or Sr) as catalysts for the water-gas shift reaction was investigated at 290 degrees C and 360 degrees C. The catalysts were characterized by EDS, XRD, N(2) adsorption-desorption, XPS and XANES. The XRD results showed that all the perovskites exhibited a single phase (the presence of perovskite structure), suggesting the incorporation of metals in the perovskite structure. The XPS and XANES results showed the presence of Cu(2+) on the surface. The perovskites that exhibited the best catalytic performance were La(2-x)Ce(x)CuO(4) perovslcites, with CO conversions of 85%-90%. Moreover, these perovskites have higher surface areas and larger amounts of Cu on the surface. And Ce has a higher filled energy level than the other metals, increasing the energy of the valence band of Ce and providing more electrons for the reaction. Besides, the La(1.80)Ca(0.20)CuO(4) perovskite showed a good catalytic performance.

Mixed-Ligand Complexes of Technetium and Rhenium with Tridentate Benzamidines and Bidentate Benzoylthioureas

Mixed-ligand complexes of technetium(V) or rhenium(V) containing tridentate N-[(dialkylamino)(thiocarbonyl)]benzamidine (H(2)L(1)) and bidentate N,N-dialkyl-N`-benzoylthiourea (HL(2)) ligands were formed in high yields when (NBu(4))[MOCl(4)] (M = Tc or Re) or [ReOCl(3)(PPh(3))(2)] was treated with mixtures of the proligands. Other approaches for the synthesis of the products are reactions of [MOCl(L(1))] complexes with HL(2) or compounds of the-composition [ReOCl(2)(PPh(3))(L(2))] with H(2)L(1). The resulting air-stable [MO(L(1))(L(2))] complexes possess potential for the development of metal-based radiopharmaceuticals. [TcO(L(1))(L(2))] complexes are readily reduced by PPh3 with formation of [Tc(L(1))(L(2))(PPh(3))]. The resulting Tc(III) complexes undergo two almost-reversible oxidation steps corresponding to one-electron transfer processes. ((C) Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2009)

Genetic heterogeneity of residual variance : estimation of variance components using double hierarchical generalized linear models

Background: The sensitivity to microenvironmental changes varies among animals and may be under genetic control. It is essential to take this element into account when aiming at breeding robust farm animals. Here, linear mixed models with genetic effects in the residual variance part of the model can be used. Such models have previously been fitted using EM and MCMC algorithms. Results: We propose the use of double hierarchical generalized linear models (DHGLM), where the squared residuals are assumed to be gamma distributed and the residual variance is fitted using a generalized linear model. The algorithm iterates between two sets of mixed model equations, one on the level of observations and one on the level of variances. The method was validated using simulations and also by re-analyzing a data set on pig litter size that was previously analyzed using a Bayesian approach. The pig litter size data contained 10,060 records from 4,149 sows. The DHGLM was implemented using the ASReml software and the algorithm converged within three minutes on a Linux server. The estimates were similar to those previously obtained using Bayesian methodology, especially the variance components in the residual variance part of the model. Conclusions: We have shown that variance components in the residual variance part of a linear mixed model can be estimated using a DHGLM approach. The method enables analyses of animal models with large numbers of observations. An important future development of the DHGLM methodology is to include the genetic correlation between the random effects in the mean and residual variance parts of the model as a parameter of the DHGLM.

Materials Education and Research in Art and Design: A New Role for Libraries - Session 4. Designers

Designers respond to issues and synthesize ideas from throughout the day as voices from the field who directly encounter the need for recently graduated students to possess the ability to investigate and interrogate materials.

Biomass and Stand Characteristics of a Highly Productive Mixed Douglas-Fir and Western Hemlock Plantation in Coastal Washington

Aboveground biomass predictive equations were developed for a highly productive 47-year-old mixed Douglas-fir and western hemlock stand in southwest Washington State to characterize the preharvest stand attributes for the Fall River Long-Term Site Productivity Study. The equations were developed using detailed biomass data taken from 31 Douglas-fir and 11 western hemlock trees within the original stand. The stand had an average of 615 live trees per hectare, with an average dbh of 35.6 cm (39.1 cm for Douglas-fir and 33.3 cm for western hemlock) and an average total tree height of 31.6 m (32.8 m for Douglas-fir and 30.2 m for western hemlock). Equations developed were of the form In Y = b(1) + b(2) In dbh, where Y = biomass in kg, dbh = diameter in cm at 1.3 m height, b(1) = intercept, and b(2) = slope of equation. Each tree part was estimated separately and also combined into total aboveground biomass. The total aboveground biomass estimation equations were In Y = -0.9950 + 2.0765 In dbh for Douglas-fir, and In Y = -1.6612 + 2.2321 In dbh for western hemlock. The estimate of the aboveground live-free biomass was of 395 Mg ha(-1) (235 Mg ha(-1) for Douglas-fir and 160 Mg ha(-1) for western hemlock), with 9.5, 29.3, 12.9, 308, and 32.7 Mg ha(-1) in the foliage, live branches, dead branches, stem wood, and stem hark, respectively. When compared with biomass estimates from six other studies, ranging in age from 22 to 110 years and from 96.3 to 636 Mg ha(-1), the biomass of the Fall River site was relatively high for its age, indicating very high productivity.

Polymeric precursor method to the synthesis of XWO(4) (X = Ca and Sr) thin films-Structural, microstructural and spectroscopic investigations

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

Application of the Minimum Quantity Lubrication (MQL) Technique in the Plunge Cylindrical Grinding Operation

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

Confinement of fermions by mixed vector-scalar linear potentials in two-dimensional space-time

The problem of confinement of fermions in 1 + 1 dimensions is approached with a linear potential in the Dirac equation by considering a mixing of Lorentz vector and scalar couplings. Analytical bound-states solutions are obtained when the scalar coupling is of sufficient intensity compared to the vector coupling. (C) 2002 Elsevier B.V. B.V. All rights reserved.

Thin films generated by plasma immersion ion implantation and deposition of hexamethyldisilazane mixed with nitrogen in different proportions

In this work, it was used a plasma system composed of a cylindrical stainless steel reactor, a radio-frequency (13.56MHz) power source fixed at either 25 W or 70 W, a power source with a negative bias of 10kV and a 100Hz pulse. The system worked at an operational pressure of 80mTorr which consisted of varying concentrations of the monomer HMDSN and gaseous nitrogen in ratios: HMDSN (mTorr)/nitrogen (mTorr) from 70/10 to 20/60 in terms of operational pressure. The structural characterization of the films was done by FTIR spectroscopy. Absorptions were observed between 3500 cm(-1) to 3200 cm(-1), 3000 cm(-1) to 2900 cm(-1), 2500 cm(-1) to 2000 cm(-1), 1500 cm(-1) to 700 cm(-1), corresponding, respectively, to OH radicals, C-H stretching bonds in CH2 and CH3 molecules, C-N bonds, and finally, strain C-H bonds, Si-CH3 and Si-N groups, for both the 70 W and the 25 W. The contact angle for water was approximately 100 degrees and the surface energy is near 25mJ/m(2) which represents a hydrophobic surface, measured by goniometric method. The aging of the film was also analyzed by measuring the contact angle over a period of time. The stabilization was observed after 4 weeks. The refractive index of these materials presents values from 1.73 to 1.65 measured by ultraviolet-visible technique.

Bound states of bosons and fermions in a mixed vector-scalar coupling with unequal shapes for the potentials

The Klein - Gordon and the Dirac equations with vector and scalar potentials are investigated under a more general condition, V(v) + V(s) = constant. These intrinsically relativistic and isospectral problems are solved in the case of squared hyperbolic potential functions and bound states for either particles or antiparticles are found. The eigenvalues and eigenfuntions are discussed in some detail and the effective Compton wavelength is revealed to be an important physical quantity. It is revealed that a boson is better localized than a fermion when they have the same mass and are subjected to the same potentials.

Effect of WC-10%Co-4%Cr coating on the Ti-6Al-4V alloy fatigue strength

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Desenvolvendo e gerenciando compostagem de resíduos sólidos urbanos: para geração de renda e repasse de tecnologia à acrevi

Nowadays, as well as in the past decades, the dumping of biodegradable organic waste in landfill is common practice in Brazil, as well as in most parts of the world. Nevertheless due to its rapid decomposition and release of odors, this practice hamper’s the operation and implementation of a recycling system. These facts encouraged our research to find an efficient system for the management of organic waste, not only for the use of official workers responsible for managing these wastes, but also for non-governmental institutions. The Recycling for Life Community Association – ACREVI (Associação Comunitária Reciclando para a Vida), together with the municipal authorities of Mossoró-RN, Brazil, have assumed the social role of collecting and recycling solid waste produced by most of the local population. However, it was observed that the organic waste it collected was not receiving any treatment. This present work aims to make compost with mixed waste (green waste and organic household), and then do chemical analysis of the material in view to use the waste as organic fertilizer. The objective being: to share the knowledge acquired by putting it into a very simple language accessible to people with little education. The experiment was conducted at ACREVI, Mossoró (RN), and the compost was obtained following the method "windrow", forming three cells (I, II, III) with conical shape, dimensions of 1.6 meters and 2.0 meters in diameter for cells I and II, and 1.0 meters high and 2.0 meters in diameter for cell III. The process was accompanied by analysis: CHN elemental, a variation of cell temperature, humidity, pH, TKN, bulk density, nutrients and heavy metals. Stabilized organic compounds reached the C/N ratio of 10.4/1 cell I and 10.4/1 in the cell II in the cell, showing how good soil conditions, with potential to improve the physical properties of any soil and pH acid soils, has presented the cell III at the end of the process the C/N 26/1, is a high ratio may be associated with the stack size III, thus changing the optimal conditions for the occurrence of the process. The levels of heavy metals in the analyzed compounds were lower than those established by the SDA normative instruction, Nº 27, of 5 June, 2006. The use of pruning trees and grass are used in small-scale composting, while generating a quality compost in the final process, it also created an important condition for a correct sizing of the composting piles. Under the studied conditions it is not advisable to use cells with a height of 1.00 m in height and 2.00 m in diameter, as these do not prevent the rapid dissipation of heat and thus can not be a good product at the end of composting. The composting process in the shed of the association and the preparation of the primer enabled the development of an alternative technology to generate income for members of ACREVI.