Alex Monteiro, Luciana Scotti, Marcus Tullius Scotti, Jéssika De Oliveira Viana, Renata Barros
2018 Figshare  
Staphylococcus aureus is a gram-positive bacteria commonly found in the skin and nasal passages of healthy people, but can cause simple infections like acne and / or trigger more serious inflammatory processes such as sepsis. In the lungs can contribute to the onset of pneumonia and in the brain can promote inflammation in the meninges. S. aureus can also act in the delay of the healing process of cutaneous lesions; a problem that has aroused the interest of researchers in the discovery of new
more » ... e discovery of new active compounds against S. aureus, as well as the search for pharmaceutical technologies that improve the bioavailability of these drugs with the help of the science of materials. The aim of this research is to propose a biodegradable film with bactericidal properties using computational tools for rational planning of new drugs. For this, a virtual screening was performed to identify pharmacophoric groups of phenylpropanoids with activity against S. aureus, then the monomer was proposed based on these groups, then the biodegradation was evaluated in a model realized in the KNIME Analystics Platform 3.6. The possible secondary metabolites were determined by the software MetaSite 6.0 taking into account the metabolism in the skin, the metabolites were then submitted to prediction of risks of cytotoxicity to evaluate the advantages in proposing this polymer in the bactericidal treatment by the free software OSIRIS DataWarrior 4.7.3. As a conclusion of this research, it is possible to propose biodegradable polymeric materials by computational chemistry methods, based on the data obtained, the polymer presented good in silico results, promising for the development of a biodegradable film with bactericidal action.
doi:10.6084/m9.figshare.7445381.v4 fatcat:o4uuosxuajg6nhkrkzzkboc3gy