A prática docente na formação do pós-graduando em química

The present work describes how a group of chemistry graduate students have improved their teaching skills by teaching extension courses. It is suggested that future teachers have much to be gained by sharing the insights they have whilst teaching with their peers and students. This work explores the implications in teaching and learning and the relationship between teachers and students. This relationship requires mutual respect of ideas as well as continuous critical evaluation in both directions

Molecular features for antitrypanosomal activity of thiosemicarbazones revealed by OPS-PLS QSAR studies

A quantitative structure-activity relationship analysis was employed to explore the relationship between the molecular structure of thiosemicarbazone analogues and the inhibition of the cysteine protease cruzain, a validated target for Chagas’ disease treatment. A data set containing 53 thiosemicarbazone derivatives was used to produce a quantitative model for activity prediction of unknown compounds. Several electronic descriptors were obtained through DFT calculations, along with a large amount of Dragon descriptors. The ordered predictor selection (OPS) algorithm was employed to select the most relevant descriptors to perform PLS regressions. With this procedure, significant correlation coefficients ('r POT. 2' = 0.85, 'q POT. 2' = 0.78) were achieved. Furthermore, predicted values for an external test set are in good agreement with the experimental results, indicating the potential of the model for untested compounds. Additional validation tests were carried out, indicating that a robust and reliable model was obtained to be used in the design of new thiosemicarbazones with improved cruzain inhibition potential.FAPESPCAPESCNP

Aspectos terapêuticos de compostos da planta Cannabis sativa

Several cannabinoid compounds present therapeutic properties, but also have psychotropic effects, limiting their use as medicine. Nowadays, many important discoveries on the compounds extracted from the plant Cannabis sativa (cannabinoids) have contributed to understand the therapeutic properties of these compounds. The main discoveries in the last years on the cannabinoid compounds were: the cannabinoid receptors CB1 and CB2, the endogenous cannabinoids and the possible mechanisms of action involved in the interaction between cannabinoid compounds and the biological receptors. So, from the therapeutical aspects presented in this work, we intended to show the evolution of the Cannabis sativa research and the possible medicinal use of cannabinoid compounds

Identification of structural and electronic features for a series of MCH1R antagonists

MCH1R antagonists have been used to treat several diseases, such as obesity, depression and anxiety. In this study, we have performed several pharmacophore-based CoMFA studies for a series of 2,4,6 substituted quinolines as potent antagonists of MCH1R. Significant statistical results were obtained (q2 = 0.78, r2 = 0.99), indicating the high internal consistency of the 3D model generated, as well as its predictive power for untested compounds. The 3D model was externally validated employing a test set and the predicted biological values showed good agreement with experimental results. Important insights on the molecular interactions between the studied ligands and the MCH1R receptor, inferred from the 3D contour maps, were obtained and can be useful for the design of new structurally related analogs with improved binding affinity.CNPqFAPESPCAPE

The teaching practice in the chemistry graduate student learning

The present work describes how a group of chemistry graduate students have improved their teaching skills by teaching extension courses. It is suggested that future teachers have much to be gained by sharing the insights they have whilst teaching with their peers and students. This work explores the implications in teaching and learning and the relationship between teachers and students. This relationship requires mutual respect of ideas as well as continuous critical evaluation in both directions