Estudos de QSAR 3D para um conjunto de inibidores de butirilcolinesterase humana

Alzheimer's disease (AD) is considered the main cause of cognitive decline in adults. The available therapies for AD treatment seek to maintain the activity of cholinergic system through the inhibition of the enzyme acetylcholinesterase. However, butyrylcholinesterase (BuChE) can be considered an alternative target for AD treatment. Aiming at developing new BuChE inhibitors, robust QSAR 3D models with high predictive power were developed. The best model presents a good fit (r²=0.82, q²=0.76, with two PCs) and high predictive power (r²predict=0.88). Analysis of regression vector shows that steric properties have considerable importance to the inhibition of the BuChE.

Identificação de adulteração de biocombustível por adição de óleo residual ao diesel por espectrofluorimetria total 3D e análise das componentes principais

Total spectrofluorimetry associated to Principal Components Analysis (PCA) were used to classify into different groups the samples of diesel oil, biodiesel, vegetal oil and residual oil, as well as, to identify addition of non-transesterified residual vegetable oil, instead of biodiesel, to the diesel oil. Using this method, the samples of diesel oil, mixtures of biodiesel in diesel and mixtures of residual oil in diesel were separated into well-defined groups.

QSAR-3D/CoMFA em compostos imídicos com atividade antinociceptiva

Imide compounds have shown biological activity. These compounds can be easily synthesized with good yields. The objective of this paper was the rational planning of imides and sulfonamides with antinociceptive activity using the 3D-QSAR/CoMFA approach. The studies were performed using two data sets. The first set consisted of 39 cyclic imides while the second set consisted of 39 imides and 15 sulfonamides. The 3D- QSAR/CoMFA models have shown that the steric effect is important for the antinociceptive activity of imide and sulphonamide compounds. Ten new compounds with improved potential antinociceptive activity have been proposed by de novo design leapfrog simulations.

Synthesis and magnetic properties of heteronuclear 3d-4f compound

A novel heteronuclear 3d-4f compound having formula NdCu3L3·13H2O (where H3L = Schiff base derived from 5-bromosalicylaldehyde and glycylglycine and L³ = C11H8 N2O4Br) was obtained. It was characterized by elemental and thermal analyses and magnetic measurements. The Cu(II)-Nd(III) compound is stable up to 323 K. During dehydration process the water molecules are lost in two stages. The magnetic susceptibility data for this complex change with temperature according to the Curie-Weiss law with theta = -35 K. The magnetic moment values decrease from 5.00µB at 303 K to 4.38µB at 76 K.

The role of selection in functional explanations

In this essay I will argue that natural selection is more important to functional explanations than what has been thought in some of the literature in philosophy of biology. I start by giving a brief overview of the two paradigms cases of functional explanations: etiological functions and causal-role functions. i then consider one particular attempt to conciliate both perspectives given by David Buller (1998). Buller's trial to conciliate both etiological functions and causal-role functions results in what he calls a weak etiological theory. I argue that Buller has not succeeded in his construal of the weak etiological theory: he underestimates the role that selective processes have in functional explanations and so his theory may not be classified as an etiologial theory. As an alternative, I consider the account of etiological functions given by Ruth Millikan (1984) and I argue that Millikan's theory is more comprehensive to assess contentious case in biology like exaptations. Finally, I conclude by analyzing where the adoption of Millikan's theory leave us. I argue, contrary to Millikan and others, that once we assume the importance of natural selection in functional explanations, there is no strong reason to resist a linguistic reform of the word function and hence that the attempts to conciliate both etiological functions and causal-role functions are misplaced.

In vitro EVALUATION OF EUCALYPTUS ECTOMYCORRHIZAE ON SUBSTRATE WITH PHOSPHORUS DOSES FOR FUNGAL PRE-SELECTION

The benefit promoted by ectomycorrhizal depends on the interaction between symbionts and phosphorus (P) contents. Phosphorus effect on ectomycorrhizal formation and the effectiveness of these in promoting plant growth for fungal pre-selection were assessed under in vitro conditions. For P effect evaluation, Eucalyptus urophylla seedlings inoculated with four Pisolithus sp. isolates and others non-inoculated were grown on substrate containing 0.87, 1.16 and 1.72 mg P per plant. For evaluation of effectiveness and fungal pre-selection, other 30 isolates of Pisolithus sp., Pisolithus microcarpus ITA06 isolate, Amanita muscaria AM16 isolate, Scleroderma areolatum SC129 isolate were studied. D26 isolate promoted the highest plant heights for the three P doses, D51 at the lower dose and D72 at the intermediate dose. P doses did not influenced shoot fresh weight and fungal colonization. In the pre-selection of fungi, 14 isolates of Pisolithus sp., P. microcarpus ITA06 isolate and S. areolatum SC129isolate increased plant height and fresh weight. D82 isolate of Pisolithus sp. had effect singly on plant height while D17 and D58 on fresh weight. Of these, only D15, D17, D58 and ITA06 had typical ectomycorrhizae. The cultivation in vitro has shown adequate for pre-selection of ectomycorrhizal fungi. Colonization and benefits depend on species and isolate. D15, D17 and D58 of Pisolithus sp. and P. microcarpus isolate ITA06 are the most promising for nursery studies.

REPEATABILITY OF FRUITS AND SEEDS PRODUCTION AND SELECTION OF BRAZIL NUT GENOTYPES IN NATIVE POPULATIONS IN RORAIMA1

ABSTRACT This study estimates the repeatability coefficients of two production traits in two native populations of Brazil nut trees. It determines the number of years of suitable evaluations for an efficient selection process, determines the permanent phenotypic correlation between production traits and also the selection of promising trees in these populations. Populations, located in the Itã region (ITA) and in the in the Cujubim region (CUJ), are both belonging to the municipality of Caracaraí, state of Roraima - Brazil, and consist of 85 and 51 adult trees, respectively. Each tree was evaluated regarding the number of fruits per plant (NFP) and fresh seed weight per plant (SWP), for eight (ITA) and five consecutive years (CUJ). Statistical analyses were performed according to the mixed model methodology, using Software Selegen-REML/BLUP (RESENDE, 2007). The repeatability coefficients were low for NFP (0.3145 and 0.3269 for ITA and CUJ, respectively) and also for SWP (0.2957 and 0.3436 for ITA and CUJ, respectively). It on average takes nine evaluation years to reach coefficients of determination higher than 80%. Permanent phenotypic correlation values higher than 0.95 were obtained for NFP and SWP in both populations. Although trees with a high number of fruits and seed weight were identified, more evaluation years are needed to perform the selection process more efficiently.

Selection of microorganisms producer of lipase for fat removal from biodiesel purification water

The objective this study has been the selection of lipase productor microorganism, for removal of oils and grease, in the pre-treatment of biodiesel wastewater washing. For this, analyses of the physicist-chemistries characteristics had been made with the wastewater of the biodiesel washing, and then it had been isolated and chosen, by means of determinations of the lipase activity. Following, it was made a test of fat biodegradation, in the conditions: pH (5.95), temperature (35 ºC), rotation (180 rpm) and ammonium sulfate as nitrogen source (3 g L-1) and establishing as variable the two microorganism preselected and the time (24; 48; 72; 96 and 120 h). The biodiesel purification wastewater had presented high potential of environmental impact, presenting a concentration of O of 6.76 g L-1. From the six isolated microbiological cultures, two microorganisms (A and B) had been selected, with enzymatic index of 0.56 and 0.57, respectively. The treatment of the wastewater using the isolated microorganism (Klebsiella oxytoca) had 80% of the fatty removal in 48 h.

Be-Fe coupled method for the analysis of 3D elastodynamic problems in the time domain

By coupling the Boundary Element Method (BEM) and the Finite Element Method (FEM) an algorithm that combines the advantages of both numerical processes is developed. The main aim of the work concerns the time domain analysis of general three-dimensional wave propagation problems in elastic media. In addition, mathematical and numerical aspects of the related BE-, FE- and BE/FE-formulations are discussed. The coupling algorithm allows investigations of elastodynamic problems with a BE- and a FE-subdomain. In order to observe the performance of the coupling algorithm two problems are solved and their results compared to other numerical solutions.

Application of a non isotropic turbulence model to stable atmospheric flows and dispersion over 3D topography

A non isotropic turbulence model is extended and applied to three dimensional stably stratified flows and dispersion calculations. The model is derived from the algebraic stress model (including wall proximity effects), but it retains the simplicity of the "eddy viscosity" concept of first order models. The "modified k-epsilon" is implemented in a three dimensional numerical code. Once the flow is resolved, the predicted velocity and turbulence fields are interpolated into a second grid and used to solve the concentration equation. To evaluate the model, various steady state numerical solutions are compared with small scale dispersion experiments which were conducted at the wind tunnel of Mitsubishi Heavy Industries, in Japan. Stably stratified flows and plume dispersion over three distinct idealized complex topographies (flat and hilly terrain) are studied. Vertical profiles of velocity and pollutant concentration are shown and discussed. Also, comparisons are made against the results obtained with the standard k-epsilon model.

A quality and cost approach for welding process selection

The aim of this work was to propose, apply and evaluate a methodical approach to select welding processes in a productive environment based on market requirements of Quality and Costs. A case study was used. The welds were carried out in laboratory, simulating the joint conditions of a manufacturer and using several welding processes: SMAW, GTAW, pulsed GTAW, GMAW with CO2 and Ar based shielding gases and pulsed GMAW. For Quality analysis geometrical aspects of the beads were considered and for Cost analysis, welding parameters and consumable prices. Quantitative indices were proposed and evaluated. After that, evaluation of both Quality and Costs was done, showing to be possible to select the most suitable welding process to a specific application, taking into account the market conditions of a company.

The Shadow Moiré method using the phase shifting technique and digital image processing: computational implementation and application to the 3D-reconstruction of a buckled plate

The Shadow Moiré fringe patterns are level lines of equal depth generated by interference between a master grid and its shadow projected on the surface. In simplistic approach, the minimum error is about the order of the master grid pitch, that is, always larger than 0,1 mm, resulting in an experimental technique of low precision. The use of a phase shift increases the accuracy of the Shadow Moiré technique. The current work uses the phase shifting method to determine the surfaces three-dimensional shape using isothamic fringe patterns and digital image processing. The current study presents the method and applies it to images obtained by simulation for error evaluation, as well as to a buckled plate, obtaining excellent results. The method hands itself particularly useful to decrease the errors in the interpretation of the Moiré fringes that can adversely affect the calculations of displacements in pieces containing many concave and convex regions in relatively small areas.

Performance evaluation of 3D computer vision techniques

This work presents the implementation and comparison of three different techniques of three-dimensional computer vision as follows: • Stereo vision - correlation between two 2D images • Sensorial fusion - use of different sensors: camera 2D + ultrasound sensor (1D); • Structured light The computer vision techniques herein presented took into consideration the following characteristics: • Computational effort ( elapsed time for obtain the 3D information); • Influence of environmental conditions (noise due to a non uniform lighting, overlighting and shades); • The cost of the infrastructure for each technique; • Analysis of uncertainties, precision and accuracy. The option of using the Matlab software, version 5.1, for algorithm implementation of the three techniques was due to the simplicity of their commands, programming and debugging. Besides, this software is well known and used by the academic community, allowing the results of this work to be obtained and verified. Examples of three-dimensional vision applied to robotic assembling tasks ("pick-and-place") are presented.

Selection of Grids for Weed Mapping

This study aimed to assess the degree of similarity presented by thematic maps generated by different sampling grids of weed plants in a commercial agricultural area of 7.95 hectares. Monocotyledons and dicotyledons were counted on the 2012/2013 and 2013/2014 harvests, before soybean planting, in the fallow period after wheat harvest, in both years. A regular grid of 10 x 10 m was produced to sample the invasive plants, used as reference, and the counting was done in 1 m² of each sample point, totaling 795 samples in each year, compared to regular grids of 30 and 50 m, generated from the data exclusion of the standard grid. Twenty-two composite soil samples were taken at a depth of 0-20 cm to correlate soil properties with weeds occurrence. For the generation of the thematic maps, the Inverse Distance Weighting (IDW) for interpolation was used; when comparing the maps generated from each grid with the reference map, the kappa coefficient was used to assess the loss of quality of the maps as the number of sample points was reduced. It was observed that the map quality loss was lower in 2013 compared to 2012 when the sampling density of the points was reduced. The 30 x 30 m grids have satisfactorily described the infestation data of the dicotyledons and the 50 x 50 m grids have adequately described the monocotyledon weeds infestation, compared to the standard 10 x 10 m grids.

SELECTION OF HERBICIDES TARGETING THE USE IN CROP SYSTEMS CULTIVATED WITH SHOWY CROTALARIA

ABSTRACT The increase in the area planted with Crotalaria spectabilishas occurred by several factors, highlighting the potential to reduce the nematodes, nitrogen fixation and the high production of biomass. By becoming a species sown as a crop, it is necessary to control the weeds that coexist with showy crotalaria. This change in the use of this crop creates the possibility of this specie becoming a weed. The aim of this study was to assess the potential use of herbicides applied in preemergence and postemergence of C.spectabilisfor different purposes (control of volunteer and selectivity plants). Three experiments were installed in a greenhouse (two with herbicides applied in preemergence - in soils with distinct textural categories; and one experiment with herbicides applied in postemergence). The results of the experiments with herbicides applied in preemergence showed that: amicarbazone, atrazine, diuron, metribuzin, prometryn, fomesafen and sulfentrazone showed effectiveness for control of C.spectabilis in clayey soil. Besides these, flumioxazin and isoxaflutole also showed potential to be used in the control of showy crotalaria in soils with loam texture. In relation to the postemergence herbicides, atrazine, diuron, prometryn, flumioxazin, fomesafen, lactofen, saflufenacil, amonio-glufosinate and glyphosate can be used aiming the chemical control of C.spectabilis. Herbicides chlorimuron-ethyl, diclosulan, imazethapyr, pyrithiobac-sodium, trifloxysulfuron-sodium, clomazone, pendimethalin, S-metolachlor and trifluralin applied in preemergence, and imazethapyr, pyrithiobac-sodium, flumiclorac, bentazon and clethodim applied in postemergence caused low levels of injury to C.spectabilis plants, making necessary the development of new searches to ensure the selectivity of these products.