Abstract:
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 potentially effective drugs to treat this infection. In this study, molecular docking was utilized
to examine the effects of 3 different compounds on Staphylococcus aureus and HTH3E. 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. HTH3E showed the lowest binding affinity with a score of -27.105 kcal mol-1. The results
demonstrate that (3-amino-5-hydroxy-2-methyl-1H-pyrrol-1-yl)(5-hydroxy-1H-1λ6-thiophen-3-yl)methyl carbamic acid is a promising lead
and therefore further study of this compound is warranted.
