QSAR modeling of antitubercular activity of diverse organic compounds

Tuberculosis (TB) is a worldwide infectious disease that has shown over time extremely high mortality levels. The urgent need to develop new antitubercular drugs is due to the increasing rate of appearance of multi-drug resistant strains to the commonly used drugs, and the longer durations of therapy and recovery, particularly in immuno-compromised patients. The major goal of the present study is the exploration of data from different families of compounds through the use of a variety of machine learning techniques so that robust QSAR-based models can be developed to further guide in the quest for new potent anti-TB compounds. Eight QSAR models were built using various types of descriptors (from ADRIANA.Code and Dragon software) with two publicly available structurally diverse data sets, including recent data deposited in PubChem. QSAR methodologies used Random Forests and Associative Neural Networks. Predictions for the external evaluation sets obtained accuracies in the range of 0.76-0.88 (for active/inactive classifications) and Q(2)=0.66-0.89 for regressions. Models developed in this study can be used to estimate the anti-TB activity of drug candidates at early stages of drug development (C) 2011 Elsevier B.V. All rights reserved.

Prática de ensino supervisionada no 1.º e no 2.º ciclo do ensino básico: a aprendizagem do conceito de área, com recurso a materiais manipuláveis

Relatório de Estágio apresentado à Escola Superior de Educação de Lisboa para obtenção de grau de mestre em Ensino do 1.º e 2.º ciclo do Ensino Básico

A comparison of Sinogram Affirmed Iterative Reconstruction and filtered back projection on image quality and dose reduction in paediatric head CT: a phantom study

Background: Computed tomography (CT) is one of the most used modalities for diagnostics in paediatric populations, which is a concern as it also delivers a high patient dose. Research has focused on developing computer algorithms that provide better image quality at lower dose. The iterative reconstruction algorithm Sinogram-Affirmed Iterative Reconstruction (SAFIRE) was introduced as a new technique that reduces noise to increase image quality. Purpose: The aim of this study is to compare SAFIRE with the current gold standard, Filtered Back Projection (FBP), and assess whether SAFIRE alone permits a reduction in dose while maintaining image quality in paediatric head CT. Methods: Images were collected using a paediatric head phantom using a SIEMENS SOMATOM PERSPECTIVE 128 modulated acquisition. 54 images were reconstructed using FBP and 5 different strengths of SAFIRE. Objective measures of image quality were determined by measuring SNR and CNR. Visual measures of image quality were determined by 17 observers with different radiographic experiences. Images were randomized and displayed using 2AFC; observers scored the images answering 5 questions using a Likert scale. Results: At different dose levels, SAFIRE significantly increased SNR (up to 54%) in the acquired images compared to FBP at 80kVp (5.2-8.4), 110kVp (8.2-12.3), 130kVp (8.8-13.1). Visual image quality was higher with increasing SAFIRE strength. The highest image quality was scored with SAFIRE level 3 and higher. Conclusion: The SAFIRE algorithm is suitable for image noise reduction in paediatric head CT. Our data demonstrates that SAFIRE enhances SNR while reducing noise with a possible reduction of dose of 68%.

Transcranial magnetic resonance guided focused ultrasound: neurosurgery applications

Mestrado em Radiações Aplicadas às Tecnologias da Saúde

A high throughput colorimetric assay of beta-1,3-D-glucans by Congo red dye

Mushroom strains contain complex nutritional biomolecules with a wide spectrum of therapeutic and prophylactic properties. Among these compounds, β-d-glucans play an important role in immuno-modulating and anti-tumor activities. The present work involves a novel colorimetric assay method for β-1,3-d-glucans with a triple helix tertiary structure by using Congo red. The specific interaction that occurs between Congo red and β-1,3-d-glucan was detected by bathochromic shift from 488 to 516 nm (> 20 nm) in UV–Vis spectrophotometer. A micro- and high throughput method based on a 96-well microtiter plate was devised which presents several advantages over the published methods since it requires only 1.51 μg of polysaccharides in samples, greater sensitivity, speed, assay of many samples and very cheap. β-d-Glucans of several mushrooms (i.e., Coriolus versicolor, Ganoderma lucidum, Pleurotus ostreatus, Ganoderma carnosum, Hericium erinaceus, Lentinula edodes, Inonotus obliquus, Auricularia auricular, Polyporus umbellatus, Cordyseps sinensis, Agaricus blazei, Poria cocos) were isolated by using a sequence of several extractions with cold and boiling water, acidic and alkaline conditions and quantified by this microtiter plate method. FTIR spectroscopy was used to study the structural features of β-1,3-d-glucans in these mushroom samples as well as the specific interaction of these polysaccharides with Congo red. The effect of NaOH on triple helix conformation of β-1,3-d-glucans was investigated in several mushroom species.