Bioactive compounds design pharmacophore-based with antibacterial activity in MRSA strains

The incidence of methicillin-resistant Staphylococcus aureus (MRSA) acquired in the hospital has been increasing. Therefore, drug discovery becomes necessary bioactive compounds design pharmacophore-based. According studies to Oramas-Royo et al. (2017)1 eight structures were selected and oxacillin used as template. Pharmacophore was constructed using the Pharmagist, and filters were obtained through Protox II and Molinspiration, and subsequently inserted into the Pharmit using Molport database. The selected compounds followed the toxicological predictions and molecular docking simulations (PDB_4CJN). Pharmacophore was given by the alignment with score of 29.850. The aligned compounds shared 4 spatial characteristics that resulted in 12 structures. Toxicological predictions resulted in 6 structures, which presented skin sensitization. Quinazolinones (complexed ligand) has binding affinity and binding energy of -6.30 Kcal/mol and -7.29 Kcal/mol, respectively. LMQC4 had better binding affinity and interactions. With this study, it is hoped to unite competences from medicinal chemistry to test the selected compounds as antibacterial agents.