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Projeto de investigação
Study of S. aureus susceptibility to antibiotics during different cell cycle stages
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Discovery of thiazolo [5,4-c] isoquinoline based compounds as acetylcholinesterase inhibitors through computational target prediction, molecular docking and bioassay
Publication . Costa, Letícia D.; Silva, Carlos F. M.; Pinto, Diana C. G. A.; Silva, Artur M. S.; Pereira, Florbela; Faustino, Maria Amparo F.; Tomé, Augusto C.; LAQV@REQUIMTE; DQ - Departamento de Química; Elsevier Science B.V., Amsterdam.
A computer-aided drug design (CADD) approach was developed for a focused chemical library comprising a series of sixteen thiazolo[5,4-c]isoquinoline derivatives. Little is known about this group of heteroaromatic compounds, both from the point of view of their synthesis and their biological properties. First, our CADD approach included target prediction by Mondrian conformal prediction with the ChEMBL database. The acetylcholinesterase (AChE) was identified as having a high probability of thiazolo[5,4-c]isoquinolines being active against it. Secondly, the molecular docking predictions revealed four promising thiazoloisoquinolines (2, 7, 13 and 14) according to their prominent ligand-protein energy scores and relevant binding affinities with the AChE pocket residues. The subsequent in vitro evaluation of promising hits and related ones revealed a set of novel AChE inhibitors. Therefore, the findings reported herein may provide a new strategy for discovering novel AChE inhibitors.
Studies of Staphylococcus aureus’ cell cycle: New approaches for automated analysis
Publication . Saraiva, Bruno Manuel Santos; Pinho, Mariana; Henriques, Ricardo; Fernandes, Fábio
"Infections by antibiotic resistant bacteria are a rising problem in today’s world health and are expected to become a major cause of death over the next decades. Staphylococcus aureus is a gram-positive bacterium that is often associated with antibiotic resistant infections. In order to find new strategies to deal with this type of infections, it is important to better understand how bacteria regulate their cell cycle. The study of cell cycle regulation is an understudied field in most bacteria, and it is of particular interest in pathogens such as S. aureus. We imaged by widefield fluorescence microscopy a mutant library containing a transposon insertion in virtually every non-essential gene of S. aureus, to find new key players involved in cell cycle regulation."
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Fundação para a Ciência e a Tecnologia
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SFRH/BD/147052/2019