An in-silico study of garlic extract compounds targeting DNA gyrase in Staphylococcus aureus

The study used in silico molecular docking and in vitro validation to assess the antibacterial efficacy of bioactive compounds derived from garlic (Allium sativum) against Staphylococcus aureus. With a binding energy of -7.4 kcal/mol, Allicin had the greatest binding affinity among the studied chemicals to DNA gyrase, creating three hydrogen bonds with residues Tyr122, Asp81 and Ala68. Mostly engaged in hydrophobic interactions, Ajoene followed with a binding energy of -7.0 kcal/mol. Comparatively to 24.0 ± 0.3 mm for ciprofloxacin, in vitro studies showed a concentration-dependent antibacterial activity with a maximal inhibition zone width of 20.0 ± 0.6 mm at 50 mg/mL extract concentration. Garlic extract's minimum inhibitory concentration (MIC) came out to be 25 mg/mL. At the highest measured dose, the extract also reduced 85 % of DNA gyrase activity, thereby approaching the 95 % inhibition threshold of ciprofloxacin. These findings imply that garlic extract-especially Allicin-has great potential as a natural antibacterial agent aiming at bacterial DNA replication machinery.