Design, synthesis and biologival evaluation of novel isoniazid derivatives with potente antitubercular activity

The disturbing emergence of multidrug-resistant strains of Mycobacterium tuberculosis (Mtb) has been driving the scientific community to urgently search for new and efficient antitubercular drugs. Despite the various drugs currently under evaluation, isoniazid is still the key and most effective component in all multi-therapeutic regimens recommended by the WHO. This paper describes the QSAR-oriented design, synthesis and in vitro antitubercular activity of several potent isoniazid derivatives (isonicotinoyl hydrazones and isonicotinoyl hydrazides) against H37Rv and two resistant Mtb strains. QSAR studies entailed RFs and ASNNs classification models, as well as MLR models. Strict validation procedures were used to guarantee the models' robustness and predictive ability. Lipophilicity was shown not to be relevant to explain the activity of these derivatives, whereas shorter N-N distances and lengthy substituents lead to more active compounds. Compounds I, 2, 4, 5 and 6, showed measured activities against H37Rv higher than INH (i.e., MIC <= 0.28 mu M), while compound 9 exhibited a six fold decrease in MIC against the katG (S315T) mutated strain, by comparison with INH (Le., 6.9 vs. 43.8 mu M). All compounds were ineffective against H37Rv(INH) (Delta katG), a strain with a full deletion of the katG gene, thus corroborating the importance of KatG in the activation of INH-based compounds. The most potent compounds were also shown not to be cytotoxic up to a concentration 500 times higher than MIC. (C) 2014 Elsevier Masson SAS. All rights reserved.

Effects of oxidante acid treatments on carbon-templated hierarchical SAPO-11 materials: synthesis, characterization and catalytic evaluation in n-decane hydroiosomerization

Hierarchical SAPO-11 was synthesized using a commercial Merck carbon as template. Oxidant acid treatments were performed on the carbon matrix in order to investigate its influence on the properties of SAPO-11. Structural, textural and acidic properties of the different materials were evaluated by XRD, SEM, N-2 adsorption, pyridine adsorption followed by IR spectroscopy and thermal analyses. The catalytic behavior of the materials (with 0.5 wt.% Pt, introduced by mechanic mixture with Pt/Al2O3), were studied in the hydroisomerization of n-decane. The hierarchical samples showed higher yields in monobranched isomers than typical microporous SAPO-11, as a direct consequence of the modification on both porosity and acidity, the later one being the most predominant. (C) 2014 Elsevier B.V. All rights reserved.

Paired indices for clustering evaluation correction for agreement by chance

In the present paper we focus on the performance of clustering algorithms using indices of paired agreement to measure the accordance between clusters and an a priori known structure. We specifically propose a method to correct all indices considered for agreement by chance - the adjusted indices are meant to provide a realistic measure of clustering performance. The proposed method enables the correction of virtually any index - overcoming previous limitations known in the literature - and provides very precise results. We use simulated datasets under diverse scenarios and discuss the pertinence of our proposal which is particularly relevant when poorly separated clusters are considered. Finally we compare the performance of EM and KMeans algorithms, within each of the simulated scenarios and generally conclude that EM generally yields best results.

Seismic vulnerability: From building evaluation to a typology generalization

Outlining the best strategies for seismic risk mitigation requires that both benefits and costs of retrofitting are known in advance. The assessment of the vulnerability of building typologies is a first step of a more extensive effort, concerning the analysis of the viability of seismic risk mitigation and taking into account retrofitting costs. The methodology adopted to obtain the seismic vulnerability of some classes of residential buildings existing in mainland Portugal is presented. This methodology is based on a structural analysis of individual buildings belonging to the same typology. An application example is presented to illustrate the methodology. Fragility curves of “boxed” building typology are also presented and broken down into three height classes: low rise, medium-rise and high-rise. These curves are based on average capacity spectra derived from several individual buildings belonging to the same typology.

Evaluation of the influence of testing parameters on the melt flow index of thermoplastics

The main goals of the present work are the evaluation of the influence of several variables and test parameters on the melt flow index (MFI) of thermoplastics, and the determination of the uncertainty associated with the measurements. To evaluate the influence of test parameters on the measurement of MFI the design of experiments (DOE) approach has been used. The uncertainty has been calculated using a "bottom-up" approach given in the "Guide to the Expression of the Uncertainty of Measurement" (GUM). Since an analytical expression relating the output response (MFI) with input parameters does not exist, it has been necessary to build mathematical models by adjusting the experimental observations of the response variable in accordance with each input parameter. Subsequently, the determination of the uncertainty associated with the measurement of MFI has been performed by applying the law of propagation of uncertainty to the values of uncertainty of the input parameters. Finally, the activation energy (Ea) of the melt flow at around 200 degrees C and the respective uncertainty have also been determined.

Pulsed electric field pre-treatment for apple juice extraction: Evaluation of monopolar and bipolar pulses effects

Additional apple juice extraction with pulsed electric field pretreated apple cubes towards control samples is evaluated. Monopolar and bipolar shaped pulses are compared and their effect is studied with variation of electric field, pulse width and number of pulses. Variation of electric field strength is ranged from 100 V/cm to 1300 V/cm, pulse width from 20 mu s to 300 mu s and number of pulses from 10 to 200, at frequency of 200Hz. Two pulse trains separated by 1 second are applied to all samples. Bipolar pulses showed higher apple juice yields with all studied parameters. Calculation of specific energies consumed was assessed and a threshold where higher energy inputs do not increase juice yield is found for a number of used parameters. Qualitative parameters of total soluble matter (Brix) and absorbance at 390 nm wavelength were determined for each sample and results show that no substantial differences are found for PEF pre-treated and control samples.

Autonomic Activities in the Execution of Scientific Workflows: Evaluation of the AWARD Framework

Workflows have been successfully applied to express the decomposition of complex scientific applications. However the existing tools still lack adequate support to important aspects namely, decoupling the enactment engine from tasks specification, decentralizing the control of workflow activities allowing their tasks to run in distributed infrastructures, and supporting dynamic workflow reconfigurations. We present the AWARD (Autonomic Workflow Activities Reconfigurable and Dynamic) model of computation, based on Process Networks, where the workflow activities (AWA) are autonomic processes with independent control that can run in parallel on distributed infrastructures. Each AWA executes a task developed as a Java class with a generic interface allowing end-users to code their applications without low-level details. The data-driven coordination of AWA interactions is based on a shared tuple space that also enables dynamic workflow reconfiguration. For evaluation we describe experimental results of AWARD workflow executions in several application scenarios, mapped to the Amazon (Elastic Computing EC2) Cloud.

Preventable exposure in routine chest CT examinations: evaluation of effective dose beyond prescribed anatomical landmarks

Objective - Evaluate preventable exposure dose in routine chest CT examinations beyond prescribed anatomical landmarks and estimate extra dose delivered to the patient. Background/rationale - Recent technical advances have greatly increased the clinical applications of CT; developments in multidetector-row CT (MDCT) technology have occurred; the major disadvantage with the increased use of MDCT is associated radiation exposure.

Evaluation of lung function abnormalities prevalence in poultry workers

Introduction - Poultry workers can be at an increased risk of occupational respiratory diseases, like asthma, chronic obstructive pulmonary disease and extrinsic allergic alveolitis. Spirometry screening is fundamental to early diagnosis trough the identification of related ventilatory defects. Purpose - We aimed to assess the prevalence of lung function abnormalities in poultry workers.

Validação do questionário 'Prosthesis Evaluation Questionnaire - PEQ'

Mestrado em Gestão e Avaliação de Tecnologias em Saúde

Robot visual localization through local feature fusion: an evaluation of multiple classifiers combination approaches

In the last decade, local image features have been widely used in robot visual localization. In order to assess image similarity, a strategy exploiting these features compares raw descriptors extracted from the current image with those in the models of places. This paper addresses the ensuing step in this process, where a combining function must be used to aggregate results and assign each place a score. Casting the problem in the multiple classifier systems framework, in this paper we compare several candidate combiners with respect to their performance in the visual localization task. For this evaluation, we selected the most popular methods in the class of non-trained combiners, namely the sum rule and product rule. A deeper insight into the potential of these combiners is provided through a discriminativity analysis involving the algebraic rules and two extensions of these methods: the threshold, as well as the weighted modifications. In addition, a voting method, previously used in robot visual localization, is assessed. Furthermore, we address the process of constructing a model of the environment by describing how the model granularity impacts upon performance. All combiners are tested on a visual localization task, carried out on a public dataset. It is experimentally demonstrated that the sum rule extensions globally achieve the best performance, confirming the general agreement on the robustness of this rule in other classification problems. The voting method, whilst competitive with the product rule in its standard form, is shown to be outperformed by its modified versions.

Pozzolanic activity of oil-refining catalyst: evaluation by electron and atomic microscopy

The reuse of waste fluid catalytic cracking (FCC) catalyst as partial surrogate for cement can reduce the environmental impact of both the oil-refinery and cement production industries [1,2]. FCC catalysts can be considered as pozzolanic materials since in the presence of water they tend to chemically react with calcium hydroxide to produce compounds possessing cementitious properties [3,4]. In addition, partial replacement of cement with FCC catalysts can enhance the performance of pastes and mortars, namely by improving their compressive strength [5,6]. In the present work the reaction of waste FCC catalyst with Ca(OH)2 has been investigated after a curing time of 28 days by scanning electron microscopy (SEM) with electron backscattered signal (BSE) combined with X-ray energy dispersive spectroscopy (EDS) carried out with a JEOL JSM 7001F instrument operated at 15 kV coupled to an INCA pentaFetx3 Oxford spectrometer. The polished cross-sections of FCC particles embedded in resin have also been evaluated by atomic force microscopy (AFM) in contact mode (CM) using a NanoSurf EasyScan 2 instrument. The SEM/EDS results revealed that an inward migration of Ca occurred during the reaction. A weaker outward migration of Si and Al was also apparent (Fig. 1). The migration of Ca was not homogeneous and tended to follow high-diffusivity paths within the porous waste FCC catalyst particles. The present study suggests that the porosity of waste FCC catalysts is key for the migration/reaction of Ca from the surrounding matrix, playing an important role in the pozzolanic activity of the system. The topography images and surface roughness parameters obtained by atomic force microscopy can be used to infer the local porosity in waste FCC catalyst particles (Fig. 2).