Three-Dimensional Quantitative Structure-Activity Relationship Study of Antitumor 2-Formylpyridine Thiosemicarbazones Derivatives as Inhibitors of Ribonucleotide Reductase

In order to extend previous SAR and QSAR studies, 3D-QSAR analysis has been performed using CoMFA and CoMSIA approaches applied to a set of 39 alpha-(N)-heterocyclic carboxaldehydes thiosemicarbazones with their inhibitory activity values (IC(50)) evaluated against ribonucleotide reductase (RNR) of H.Ep.-2 cells (human epidermoid carcinoma), taken from selected literature. Both rigid and field alignment methods, taking the unsubstituted 2-formylpyridine thiosemicarbazone in its syn conformation as template, have been used to generate multiple predictive CoMFA and CoMSIA models derived from training sets and validated with the corresponding test sets. Acceptable predictive correlation coefficients (Q(cv)(2) from 0.360 to 0.609 for CoMFA and Q(cv)(2) from 0.394 to 0.580 for CoMSIA models) with high fitted correlation coefficients (r` from 0.881 to 0.981 for CoMFA and r(2) from 0.938 to 0.993 for CoMSIA models) and low standard errors (s from 0.135 to 0.383 for CoMFA and s from 0.098 to 0.240 for CoMSIA models) were obtained. More precise CoMFA and CoMSIA models have been derived considering the subset of thiosemicarbazones (TSC) substituted only at 5-position of the pyridine ring (n=22). Reasonable predictive correlation coefficients (Q(cv)(2) from 0.486 to 0.683 for CoMFA and Q(cv)(2) from 0.565 to 0.791 for CoMSIA models) with high fitted correlation coefficients (r(2) from 0.896 to 0.997 for CoMFA and r(2) from 0.991 to 0.998 for CoMSIA models) and very low standard errors (s from 0.040 to 0.179 for CoMFA and s from 0.029 to 0.068 for CoMSIA models) were obtained. The stability of each CoMFA and CoMSIA models was further assessed by performing bootstrapping analysis. For the two sets the generated CoMSIA models showed, in general, better statistics than the corresponding CoMFA models. The analysis of CoMFA and CoMSIA contour maps suggest that a hydrogen bond acceptor near the nitrogen of the pyridine ring can enhance inhibitory activity values. This observation agrees with literature data, which suggests that the nitrogen pyridine lone pairs can complex with the iron ion leading to species that inhibits RNR. The derived CoMFA and CoMSIA models contribute to understand the structural features of this class of TSC as antitumor agents in terms of steric, electrostatic, hydrophobic and hydrogen bond donor and hydrogen bond acceptor fields as well as to the rational design of this key enzyme inhibitors.

Uncovering false positives on a virtual screening search for cruzain inhibitors

Some unexpected promiscuous inhibitors were observed in a virtual screening protocol applied to select cruzain inhibitors from the ZINC database. Physical-chemical and pharmacophore model filters were used to reduce the database size. The selected compounds were docked into the cruzain active site. Six hit compounds were tested as inhibitors. Although the compounds were designed to be nucleophilically attacked by the catalytic cysteine of cruzain, three of them showed typical promiscuous behavior, revealing that false positives are a prevalent concern in VS programs. (C) 2007 Elsevier Ltd. All rights reserved.

Maude Object-Oriented Action Tool

MAIDL, André Murbach; CARVILHE, Claudio; MUSICANTE, Martin A. Maude Object-Oriented Action Tool. Electronic Notes in Theoretical Computer Science. [S.l:s.n], 2008.

Contribuição ao desenvolvimento de ontologias para processos petroquímicos : estudo de caso em uma planta DEA

In the last decades, the oil, gas and petrochemical industries have registered a series of huge accidents. Influenced by this context, companies have felt the necessity of engaging themselves in processes to protect the external environment, which can be understood as an ecological concern. In the particular case of the nuclear industry, sustainable education and training, which depend too much on the quality and applicability of the knowledge base, have been considered key points on the safely application of this energy source. As a consequence, this research was motivated by the use of the ontology concept as a tool to improve the knowledge management in a refinery, through the representation of a fuel gas sweetening plant, mixing many pieces of information associated with its normal operation mode. In terms of methodology, this research can be classified as an applied and descriptive research, where many pieces of information were analysed, classified and interpreted to create the ontology of a real plant. The DEA plant modeling was performed according to its process flow diagram, piping and instrumentation diagrams, descriptive documents of its normal operation mode, and the list of all the alarms associated to the instruments, which were complemented by a non-structured interview with a specialist in that plant operation. The ontology was verified by comparing its descriptive diagrams with the original plant documents and discussing with other members of the researchers group. All the concepts applied in this research can be expanded to represent other plants in the same refinery or even in other kind of industry. An ontology can be considered a knowledge base that, because of its formal representation nature, can be applied as one of the elements to develop tools to navigate through the plant, simulate its behavior, diagnose faults, among other possibilities

Avaliação multidimensional de pessoas idosas atendidas por equipes de saúde da família em Natal-RN: uma análise demográfica e epidemiológica

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior

CONTROL of THE CENTRAL CHEMOREFLEX BY A5 NORADRENERGIC NEURONS IN RATS

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

Participação pública em programas ambientais :um estudo em área suscetível à desertificação no Estado do Rio Grande do Norte

The natural resources degradation and its consequences to the society life have provided several discussions about the evaluation methods and environmental management, and the available means to minimize the effects of man s actions over the environment. Amongst these actions is the encouragement to the community participation in the process of carrying out the environmental programs, considering government and enterprises representatives or residents of certain places as social actors. Within these context, this paper had as a goal the investigation of the public participation in the environmental programs in areas that are susceptible to desertification, specificly in Parelhas/RN. The choice for this town was due to its insertion in an area considered as a desetification nucleous, which is, a region that suffers land degradation as a consequence of climate variations or human activities. Therefore, the research in question, of a descriptive and exploratory type, had as an instrument a structured questionnaire, applied to a sample of 223 people out of an 11,068 over 20 years of age residents population. The data have been tabled from Statistics for Windows Program and later interpreted based on the theoretical reference over the subject. As a result, corroborating to the literature of the area, it was found that the community participation in any type of action or debate about environmental questions is associated to the perception and knowledge about the problems. Although the people who were interviewed believe in the responsibility of the ceramic industry in causing environmental problems, they also believe that the benefits brought by the sector overcome such problems

Reação de híbridos de brócolis 'tipo cabeça única' à podridão negra

Conduziu-se simultaneamente dois experimentos, em casa de vegetação, com o objetivo de avaliar a resistência de híbridos de brócolis 'tipo cabeça única' (AF 649, Titleist, Centenário, Green Power, BR068, Magestic Crown, Marathon, Laguna, Legacy, Green Parasol, Packman e Mônaco) à podridão negra, causada por Xanthomonas campestris pv. campestris. Foram utilizados os métodos de inoculação no ápice das folhas por cortes com tesoura embebida na suspensão bacteriana e por ferimento provocado no caule com palito de dente umedecido na suspensão bacteriana. A inoculação foi realizada aos 25 dias após transplante (6 a 8 folhas definitivas). Avaliou-se no experimento de inoculação com tesoura, as áreas abaixo da curva de progresso da doença nas folhas inoculadas. No experimento de inoculação por palito de dente, avaliou-se a proporção de altura necrosada do caule, aos 26 dias após inoculação. Verificou-se que, em ambos os experimentos, o híbrido BRO68 apresentou-se mais suscetível à podridão negra e os híbridos Marathon, Legacy e Green Power foram os que apresentaram os maiores níveis de resistência à podridão negra.

Bio-óleo e biogás da degradação termoquímica de lodo de esgoto doméstico em cilindro rotativo

The objective of this study was to produce biofuels (bio-oil and gas) from the thermal treatment of sewage sludge in rotating cylinder, aiming industrial applications. The biomass was characterized by immediate and instrumental analysis (elemental analysis, scanning electron microscopy - SEM, X-ray diffraction, infrared spectroscopy and ICP-OES). A kinetic study on non-stationary regime was done to calculate the activation energy by Thermal Gravimetric Analysis evaluating thermochemical and thermocatalytic process of sludge, the latter being in the presence of USY zeolite. As expected, the activation energy evaluated by the mathematical model "Model-free kinetics" applying techniques isoconversionais was lowest for the catalytic tests (57.9 to 108.9 kJ/mol in the range of biomass conversion of 40 to 80%). The pyrolytic plant at a laboratory scale reactor consists of a rotating cylinder whose length is 100 cm with capable of processing up to 1 kg biomass/h. In the process of pyrolysis thermochemical were studied following parameters: temperature of reaction (500 to 600 ° C), flow rate of carrier gas (50 to 200 mL/min), frequency of rotation of centrifugation for condensation of bio-oil (20 to 30 Hz) and flow of biomass (4 and 22 g/min). Products obtained during the process (pyrolytic liquid, coal and gas) were characterized by classical and instrumental analytical techniques. The maximum yield of liquid pyrolytic was approximately 10.5% obtained in the conditions of temperature of 500 °C, centrifugation speed of 20 Hz, an inert gas flow of 200 mL/min and feeding of biomass 22 g/min. The highest yield obtained for the gas phase was 23.3% for the temperature of 600 °C, flow rate of 200 mL/min inert, frequency of rotation of the column of vapor condensation 30 Hz and flow of biomass of 22 g/min. The non-oxygenated aliphatic hydrocarbons were found in greater proportion in the bio-oil (55%) followed by aliphatic oxygenated (27%). The bio-oil had the following characteristics: pH 6.81, density between 1.05 and 1.09 g/mL, viscosity between 2.5 and 3.1 cSt and highest heating value between 16.91 and 17.85 MJ/ kg. The main components in the gas phase were: H2, CO, CO2 and CH4. Hydrogen was the main constituent of the gas mixture, with a yield of about 46.2% for a temperature of 600 ° C. Among the hydrocarbons formed, methane was found in higher yield (16.6%) for the temperature 520 oC. The solid phase obtained showed a high ash content (70%) due to the abundant presence of metals in coal, in particular iron, which was also present in bio-oil with a rate of 0.068% in the test performed at a temperature of 500 oC.

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)

Análise bromatológica de carnes antes e após o processamento para obtenção de charque

The process of salting and drying in the sun is used to preserve meat since the beginning of civilization. There is evidence that this preservation technique has arisen in Egypt, between 4,000 and 5,000 years ago. In our country, according to literature, was the first industrial product that gave the appearance of beef jerky, beef being produced, where about 70% to 75% of the muscle is composed of water, where it will be around 45% as a final product, according to the law in his article RIISPOA No. 432 provides that the jerky should contain no more than this amount of moisture in the muscular portion, or more than 15% of total ash with tolerance of up to 5% variation . Besides this parameter, proteins, lipids, ash, and minerals were analyzed in samples before and after the manufacturing process to know the content of these nutrients. Since these are considered important in product quality, thus the concentration in these samples, respectively, in the flesh Front (CD and CHD) before and after the manufacturing process for humidity were respectively 75.28% and 47.38% , the protein was 14.17 and 22.20 g / 100 g sample, 6.360 and 4.251 of lipids g/100g of the sample, and the ashes 0.974 9.144 g/100g sample, minerals like calcium and 4.074 30 , 06 ppm, sódio0, 055 and 5.401 g / L, sodium chloride, 0.139 and 13.74 g / L, potassium 237.5 and 166.8 ppm, 1.721 and 3.295 ppm iron, 0.143 and 0.135 ppm phosphorus, zinc and 4.690 6.905 ppm; magnésio14, 63 e13, 75 ppm manganese .017 e0, 007ppm, copper 0.057 and 0.039 ppm in the case of needle-type meat (CPA and CHPA), 68.04% and 44.17%, protein 13 , 72, and 24.42 g/100g of sample, 1.137 in the ash and 12.68 g / 100g of sample, and the minerals calcium 17.11 and 12.89 ppm; sódio0, 123 and 4.871 g / L, sodium chloride 0.312 and 12.39 g / L, potassium 305.3 and 182.1 ppm; ferro1, 817 and 1.513 ppm, 0.273 and 0.139 ppm phosphorus, zinc 6.305 and 4.783 ppm, 27.95 and 15.85 ppm magnesium, manganese and 0.025 0.011 ppm, 0.057 and 0.143 ppm copper and chromium 0.014 and 0.068 ppm

Variabilidade da produtividade da soja em função de atributos físicos de um latossolo vermelho distroférrico sob plantio direto

Atualmente, no cenário nacional, a cultura da soja em plantio direto é muito utilizada na integração agricultura-pecuária. No ano agrícola de 2006/2007, no município de Selvíria (MS), entre as latitudes de 20 ° 18 ' 05S e 20 ° 18 ' 28S e as longitudes de 52 ° 39 ' 02W e 52 ° 40 ' 28W, foi analisada a produtividade da soja, em plantio direto, em função de alguns atributos físicos de um Latossolo Vermelho distroférrico. O objetivo foi selecionar, entre os atributos do solo pesquisados, aquele que melhor se apresentasse para explicar a variabilidade espacial da produtividade agrícola. Para isso, foi instalada a malha geoestatística para a coleta dos dados do solo e da planta, contendo 120 pontos amostrais, numa área de 4.068 m² e declive homogêneo de 0,025 m m-1. do ponto de vista linear e espacial, a elevada produtividade de grãos de soja pôde ser explicada em função da densidade do solo e da umidade volumétrica. A baixa variabilidade da maioria dos atributos do solo indicou que o plantio direto é um sistema que proporciona a homogeneização do ambiente físico do solo.