Structural effects and hydrogen bonds on N,N `-di(methoxycarbonylsulfenyl)urea, [CH(3)OC(O)SNH](2)CO, studied by experimental and theoretical methods

Pure N,N`-di(methoxycarbonylsulfenyl)urea, [CH(3)OC(O)SNH](2)CO, is quantitatively prepared by the hydrolysis reaction of CH(3)OC(O)SNCO and characterized by (1)H NMR, GC-MS and FTIR spectroscopy techniques. Structural and conformational properties are analyzed using a combined approach with data obtained from X-ray diffraction, vibrational spectra and theoretical calculation methods. The IR and Raman spectra for normal and deuterated species are reported. The crystal structure of [CH(3)OC(O)SNH](2)CO was determined by X-ray diffraction methods. The substance crystallizes in the orthorhombic P2(1)2(1)2 space group with a = 9.524(2), b = 12.003(1), c = 4.481 (1) angstrom, and Z = 2 moieties in the unit cell. The molecule is sited on a twofold crystallographic axis (C(2)) parallel to c and shows the anti-anti conformation (S-N single bonds antiperiplanar with respect to the opposite C-N single bonds in sulfenyl-urea-sic group). Neighboring molecules are arranged in a chain motif that extends along the C(2)-axis and is held by bifurcated NH center dot center dot center dot O center dot center dot center dot HN intermolecular bonds. A local planar symmetry is observed in the crystal for the central -SN(H)C(O)N(H)S- skeleton. Experimental and calculated data allow to trace this structural feature to the occurrence of N-H center dot center dot center dot O=C hydrogen bonding interactions. Calculated vibrational and structural properties are in good agreement with the experimentally determined features. (C) 2008 Elsevier B.V. All rights reserved.

Structural relationships in the solid state of the anti-chagas agent (E)-phenylethenylbenzofuroxan

The crystal structure and the vibrational spectrum of a potential drug for Chagas`s disease treatment, the (E)-isomer of phenylethenylbenzofuroxan 1 (5(6)(E)-[(2-phenylethenyl)]benzo[1,2-c]1,2,5-oxadiazole N-oxide), are reported. In order to provide insights into structural relationships, quantum mechanical calculations were employed starting from crystal structure. These results have given theoretical support to state interesting structural features, such as the effect of some intermolecular contacts on the molecule conformation and the electronic delocalization decreasing through atoms of the benzofuroxan moiety. Furthermore, the MOGUL comparative analysis in the Cambridge Structural Database provided additional evidences on these structural behaviors of compound 1. Intermolecular contacts interfere on the intramolecular geometry, as, for instance, on the phenyl group orientation, which is twisted by 12.32(6)A degrees from the ethenylbenzofuroxan plane. The experimental Raman spectrum of compound 1 presents unexpected frequency shift and also anomalous Raman activities. At last, the molecule skeleton deformation and the characteristic vibrational modes were correlated by matching the experimental Raman spectrum to the calculated one.

Automatic contour extraction from 2D neuron images

This work describes a novel methodology for automatic contour extraction from 2D images of 3D neurons (e.g. camera lucida images and other types of 2D microscopy). Most contour-based shape analysis methods cannot be used to characterize such cells because of overlaps between neuronal processes. The proposed framework is specifically aimed at the problem of contour following even in presence of multiple overlaps. First, the input image is preprocessed in order to obtain an 8-connected skeleton with one-pixel-wide branches, as well as a set of critical regions (i.e., bifurcations and crossings). Next, for each subtree, the tracking stage iteratively labels all valid pixel of branches, tip to a critical region, where it determines the suitable direction to proceed. Finally, the labeled skeleton segments are followed in order to yield the parametric contour of the neuronal shape under analysis. The reported system was successfully tested with respect to several images and the results from a set of three neuron images are presented here, each pertaining to a different class, i.e. alpha, delta and epsilon ganglion cells, containing a total of 34 crossings. The algorithms successfully got across all these overlaps. The method has also been found to exhibit robustness even for images with close parallel segments. The proposed method is robust and may be implemented in an efficient manner. The introduction of this approach should pave the way for more systematic application of contour-based shape analysis methods in neuronal morphology. (C) 2008 Elsevier B.V. All rights reserved.

Computer-aided Structure Elucidation of Neolignans

This paper describes a new module of the expert system SISTEMAT used for the prediction of the skeletons of neolignans by (13)C NMR, (1)H NMR and botanical data obtained from the literature. SISTEMAT is composed of MACRONO, SISCONST, C13MACH, H1MACH and SISOCBOT programs, each analyzing data of the neolignan in question to predict the carbon skeleton of the compound. From these results, the global probability is computed and the most probable skeleton predicted. SISTEMAT predicted the skeletons of 75% of the 20 neolignans tested, in a rapid and simple procedure demonstrating its advantage for the structural elucidation of new compounds.

Computer-Assisted Approach to Structural Elucidation of Lignans

This paper reports an expert system (SISTEMAT) developed for structural determination of diverse chemical classes of natural products, including lignans, based mainly on 13C NMR and 1H NMR data of these compounds. The system is composed of five programs that analyze specific data of a lignan and shows a skeleton probability for the compound. At the end of analyses, the results are grouped, the global probability is computed, and the most probable skeleton is exhibited to the user. SISTEMAT was able to properly predict the skeletons of 80% of the 30 lignans tested, demonstrating its advantage during the structural elucidation course in a short period of time.

Chemotaxonomic relationships in Celastraceae inferred from principal component analysis (PCA) and partial least squares (PLS)

This paper describes a chemotaxonomic analysis of a database of triterpenoid compounds from the Celastraceae family using principal component analysis (PCA). The numbers of occurrences of thirty types of triterpene skeleton in different tribes of the family were used as variables. The study shows that PCA applied to chemical data can contribute to an intrafamilial classification of Celastraceae, once some questionable taxa affinity was observed, from chemotaxonomic inferences about genera and they are in agreement with the phylogeny previously proposed. The inclusion of Hippocrateaceae within Celastraceae is supported by the triterpene chemistry.

An epoxide ring-opening approach for a short and stereoselective synthesis of icetexane diterpenoids

A new approach for the synthesis of the core skeleton of icetexane diterpenoids is presented and deals with an epoxide ring-opening reaction by metallated aromatic compounds. Employing this strategy, a short synthesis of an icetexane analogue of brussonol was achieved in just four steps from 2-allyl-cyclohexanone. (C) 2009 Elsevier Ltd. All rights reserved.

Front End Evaluation of 'Tester' Exhibition to be Developed into a Travelling Sports Exhibition

The purpose of this evaluation is to develop a framework that will help in planning and implementing the mobile sport exhibition, increase visitor satisfaction and aid At Bristol in building successful exhibits. The evaluation mainly focuses on visitor interaction with exhibits. It is believed that learning does occur in science centres and museums. The evaluation will therefore find out if learning occurs in the Sports exhibition and if so, the nature of the learning outcomes. The evaluation also discusses advantages and disadvantages of travelling exhibitions and identifies the characteristics of good exhibits that form the basis of the framework.From the results, an indication is that children make the larger proportion of visitors to Sportastic. Their age ranges, under 10 and 10 to 15 years constituted 21% and 30% respectively. The three most enjoyed exhibits are the Sprint Challenge (running), BATAK (test your reaction and Hot Shots (football). Visitors say these exhibits are enjoyed because they are fun, competitive, entertaining, interactive and hands-on. Skateboard Challenge and Skeleton Bob are among the exhibits least enjoyed since they are reported to be boring and uncomfortable to use. The learning outcomes from the exhibits are; increased knowledge about balancing, reaction, pulse and strength.

Motion cue analysis for parkinsonian gait recognition

This paper presents a computer-vision based marker-free method for gait-impairment detection in Patients with Parkinson's disease (PWP). The system is based upon the idea that a normal human body attains equilibrium during the gait by aligning the body posture with Axis-of-Gravity (AOG) using feet as the base of support. In contrast, PWP appear to be falling forward as they are less-able to align their body with AOG due to rigid muscular tone. A normal gait exhibits periodic stride-cycles with stride-angle around 45o between the legs, whereas PWP walk with shortened stride-angle with high variability between the stride-cycles. In order to analyze Parkinsonian-gait (PG), subjects were videotaped with several gait-cycles. The subject's body was segmented using a color-segmentation method to form a silhouette. The silhouette was skeletonized for motion cues extraction. The motion cues analyzed were stride-cycles (based on the cyclic leg motion of skeleton) and posture lean (based on the angle between leaned torso of skeleton and AOG). Cosine similarity between an imaginary perfect gait pattern and the subject gait patterns produced 100% recognition rate of PG for 4 normal-controls and 3 PWP. Results suggested that the method is a promising tool to be used for PG assessment in home-environment.

Dwelling in possibility: aestheticizing identity in African American women's fiction

African American women writers define aesthetics through their negotiation of identity in the politicized loci of space, place and voice. In the balkanization of such issues of voice and space, we can see the ways that the emergent selfis embodied and aestheticized in literature. To do so creates a more tactile and "artfull" representation of the self rather than a representation of identity as a mere abstract concept. To use written language to express the self is to carry processes of selfdefinition for black women into the realm of creative production. For women, especially black women, who are a politically and socially compromised element of society, the written word is a way of expressing the politically and the socially critical voice that is suppressed in other forums of expression. Using theories on "writing in difference" as a skeleton key, this project seeks to outline some of the ways that black women writers use aesthetic elements in their art to express the potential for self-examination, discovery, and emancipation.

Avaliação dos efeitos da reeducação postural global (rpg) em pacientes com espondilite anquilosante

The Ankylosing Spondylitis (AS) is a chronic inflammatory disease that primarily affects the axial skeleton, leading to limitation of spine mobility and functional disability. Physical therapy, especially exercise, is an important part in your treatment. The Global Postural Reeducation(GPR),a method that uses stretching based on evaluation of muscular chains, with significant interference in postural changes may be a complementary alternative for the treatment of this disease. The aim was to evaluate the effects of Global Postural Reeducation (GPR) in patients with Ankylosing Spondylitis (AS) and compare GPR with group conventional segmental self-stretching and breathing exercises. This is a controlled interventional study of 38 patients divided into 2 groups: a GPR group (n = 22) and a control group (n = 16). Both groups were treated over four months. With the GPR group patients, positions that stretched the shortened muscle chains were used. With the control group patients, conventional segmental self-stretching and breathing exercises were performed. The variables analyzed were: pain intensity, morning stiffness, spine mobility, chest expansion, functional capacity (Health Assessment Questionnaire - Spondyloarthropathies - HAQ-S), quality of life (Medical Outcome Study Short Form 36 Healthy Survey-SF-36), and disease activity (Bath Ankylosing Spondylitis Disease Activity Index - BASDAI). Statistical analysis was used with a significance level of p < 0.05. There was a statistically significant difference for all the parameters analyzed between pre and post-treatment in both groups. In the inter-group comparison the GPR group showed a statistically significant improvement in morning stiffness (p = 0.01), spine mobility parameters, except finger-floor distance (p = 0.11), in chest expansion (p = 0.02), and in the physical aspect component of the SF-36 (p = 0.00).Finally, we observed that this sample of patients with AS ,treatment with RPG 60 seems to have a better response in some clinical measures, than the conventional self stretching performed in groups. Further studies are needed to further evaluate this therapeutic alternative in the EA

Descrição anátomo-topográfica do coração da paca (Agouti paca)

Background: The domestic animals heart is a conical hollow viscera, surrounded by pericardium, laterally compressed, accompanying the thorax shape. Atriums constituted the heart basis and their auricles partially bound the initial portion of the aorta and pulmonary trunk. In mammals, heart is kept suspended in the thoracic cavity and the pericardic sac is fixed dorsally by great veins and arteries roots, and ventrally fixed to the sternum, although its fixation to the diaphragm varies among species. This paper aimed to describe morphological aspects of the heart of the paca, the second biggest Brazilian rodent.Materials, Methods & Results: There were used 12 hearts of adult pacas for this study, obtained from the UNESP, Jaboticabal, SP, which died due fights or anesthesia during bandages or radiograph exams. The thoracic aorta was filled with colored latex and the animal was set in a 10% formaldehyde solution for at least 72 hours. The thoracic cavity was dissected and hearts individualized and measured with a paquimeter, lateromedially, craniocaudally and dorsoventrally. The paca heart is placed between the first and fifth intercostal space (ICS), in a craniocaudal oblique position; its basis is craniodorsally positioned, on the middle third between the first and second ICS and its apex is located near the sternodiaphragmatic joint, on the fifth ICS, tilted to the left antimere. The heart is surrounded by pericardium, which from ventrocaudally is originated the sternopericardic ligament, that continues as phrenopericardic ligament. At the heart basis, the rising of the pulmonary trunk was observed and the conus arteriosus formed a typical projection. The aorta also rised from the heart basis and its arch, which was caudally curved, crossed dorsally the pulmonary trunk; the right cranial and caudal cava veins drained to the right atrium. There is a left cranial cava vein, which surrounded the left atrium and joined the right caudal cava vein on the right atrium. The azygos vein joins the right cranial cava vein and four pulmonary veins drained to the left atrium. At palpation, a hard structure on the rising of the aorta was observed, similarly to a cartilaginous tissue, which would be part of the cardiac skeleton. The left and right coronary arteries were observed in all hearts.Discussion: The paca heart is anatomica and topographically similar to those of domestic mammals, differing from them for being placed one intercostal space more cranial and due to the presence of two cranial cava veins, the left and the right ones, besides the presence of the caudal cava vein. This vascular description is similar to that of small rodents, as rats and mice. In paca heart, the sinus venous, the terminal crest, the oval fossa, the atrioventricular valvae, the papillary muscles and tendinous cords, besides smooth atriums and auricles covered by pectinate muscles, were observed. The sternopericardic ligament, which is dorsally elongated as phrenopericardic ligament, is similar to the one present in humans, pigs, castors, and different from the one observed in carnivorous, that presents the phrenopericardic ligament and from the one of horses and ruminants, which present the sternopericardic ligament.

BEM Formulations Based on Kirchhoff's Hypoyhesis to Perform Linear Bending Analysis of Plates Reinforced by Beams

In this work, are discussed two formulations of the boundary element method - BEM to perform linear bending analysis of plates reinforced by beams. Both formulations are based on the Kirchhoffs hypothesis and they are obtained from the reciprocity theorem applied to zoned plates, where each sub-region defines a beam or a stab. In the first model the problem values are defined along the interfaces and the external boundary. Then, in order to reduce the number of degrees of freedom kinematics hypothesis are assumed along the beam cross section, leading to a second formulation where the collocation points are defined along the beam skeleton, instead of being placed on interfaces. on these formulations no approximation of the generalized forces along the interface is required. Moreover, compatibility and equilibrium conditions along the interface are automatically imposed by the integral equation. Thus, these formulations require less approximation and the total number of the degrees of freedom is reduced. In the numerical examples are discussed the differences between these two BEM formulations, comparing as well the results to a well-known finite element code.

Respostas agudas pós-exercício dos níveis de lactato sanguíneo e creatinofosfoquinase de atletas adolescentes

O crescente interesse de crianças e adolescentes por esportes competitivos induz a uma maior preocupação em prescrever treinamentos adequados a essa população específica. O conhecimento do impacto da intensidade de treinamento físico competitivo sobre a saúde de adolescentes são ainda incipientes na literatura científica. Este estudo objetivou investigar as respostas agudas do lactato sanguíneo (Lac) e da creatinofosfoquinase (CPK) após uma sessão de treinamento físico em atletas jovens treinados em diferentes modalidades esportivas. Participaram 43 adolescentes do sexo masculino entre 9 e 17 anos, distribuídos em três grupos: nadadores, tenistas, jogadores de futebol de salão. Os protocolos para cada modalidade seguiram o planejamento normal de uma sessão específica. A dieta no dia anterior à coleta foi padronizada e as 24 horas que precediam a avaliação foram dedicadas ao repouso dos atletas. Foram coletados 5ml de sangue da veia antecubital imediatamente antes da realização da sessão de treinamento, repetindo coleta idêntica, imediatamente após a sessão. Foi obtida a idade óssea para a avaliação da maturação esquelética pelo método de Greulich & Pyle. Análise de variância Kruskal-Wallis e teste U-de Mann-Whitney foram utilizados para comparações entre os grupos. Valores de p < 0,05 foram considerados significantes. em todas as modalidades esportivas estudadas os valores prévios do Lac e da CPK foram inferiores aos valores pós-sessão. Com relação aos três grupos de faixas etárias, tanto para o Lac como para a CPK, os valores na pré-sessão foram inferiores aos obtidos na pós-sessão, assinalando que para o grupo de 9 aos 11 anos, tanto na situação pré como na pós, os valores foram inferiores aos observados nos grupos de idade superior. Os resultados indicaram que a magnitude de aumento da CPK e do Lac foram similares aos valores encontrados na literatura e demonstraram um aumento em função da faixa etária, indicando ser maturação biológica dependente.

Impacto da ingestão de cálcio sobre a mineralização óssea em adolescentes

A puberdade destaca-se como período fundamental para a aquisição de massa óssea. Durante essa fase da vida, a mineralização encontra-se aumentada com taxas de formação óssea superior às de reabsorção. Nesse sentido, o objetivo desta revisão foi investigar a inter-relação da ingestão dietética de cálcio com a mineralização óssea, durante a puberdade. Entre os fatores influenciadores nutricionais, merecem destaque o fosfato e o magnésio, que, juntamente com o cálcio, mantêm a integridade estrutural do esqueleto. A revisão de literatura indicou que os excessos de proteína e de refrigerantes, na alimentação dos jovens, acarretam comprometimento na mineralização óssea, embora os dados sejam ainda contraditórios. Conclui-se que, durante o período da puberdade, é indicado manter o aporte de cálcio em níveis adequados, na perspectiva de maximizar o pico da massa óssea.