Structure-Based Design of Some MgrA Staphylococcus Aureus Inhibitors

Staphylococcus Aureus is an extremely dangerous infectious pathogen in the healthcare and community setting. Discovery of the right chemotherapies to treat this infection has been difficult due to the high toxicity associated with some of the most effective drugs. Computational chemistry is helping to identify potential effective drugs to treat this infection. In this study molecular docking was utilized to examine the effects of ۳ different compounds on Staphylococcus aureus and HTH۳E. The structure of the ligands was drawn in Chemdraw software and the molecular docking was carried out using Pyrx computational tool. Visualizations of the docking interactions with the target active site were generated via Discovery Studio. HTH۳E showed the lowest binding affinity with a score of -۲۷.۱۰۵ kcal/mol. The results demonstrate that (۳-amino-۵-hydroxy-۲-methyl-۱H-pyrrol-۱-yl)(۵-hydroxy-۱H-۱λ۶-thiophen-۳-yl)methyl carbamic acid is a promising lead and therefore further study of this compound is warranted. The newly designed compound was also subjected to molecular dynamics study and was found to be stable and firmly fixed in the binding pocket of the receptor.