Computer simulation of the interaction between the antibiotic linezolid and the active site of the 50s ribosomal subunit of the bacterium Haloarcula marismortui

• Grant number: 20/05535-3
• Support Opportunities: Scholarships in Brazil - Scientific Initiation
• Start date: July 01, 2020
• End date: December 31, 2021
• Field of knowledge: Biological Sciences - Biophysics - Molecular Biophysics
• Principal Investigator: Aguinaldo Robinson de Souza
• Grantee: Giulia Saneti Grandini
• Host Institution: Faculdade de Ciências (FC). Universidade Estadual Paulista (UNESP). Campus de Bauru. Bauru , SP, Brazil

Abstract

Linezolid was the first antibiotic in the Oxazolidinone class to be synthesized for pharmaceutical purposes. Being an inhibitor of bacterial protein synthesis, the molecule has become very favorable in combating diseases caused by gram-positive multidrug-resistant bacteria. The biological properties and theoretical and experimental studies have clarified, in recent years, its therapeutic action. In the present research project we will study from the point of view of computer simulation the interactions and possible conformations adopted by linezolid in its isolated form and when complexed at the interaction site of the 50S ribosomal subunit. From the conformations obtained in the isolated state and in the presence of solvents (implicit and explicit) we will compare it with that obtained by the x-ray diffraction technique. The spectroscopic properties of linezolid such as the absorption of circularly polarized light and in the ultraviolet region will also be studied. The research project has as main objective to provide subsidies for the understanding of the main interactions and conformations adopted by linezolid when forming the complex with the 50S unit and its purine and pyrimidine bases present in the interaction site.