Physicochemical properties, GC–MS profiling, and antibacterial potential of Allium sativum essential oil: In vitro and in silico approaches

Antibiotic resistance remains a critical challenge for public health. In this study, we investigate the antibacterial potential of Moroccan Allium sativum L. essential oil (EO) through both in vitro and in silico approaches. The EO was extracted using hydrodistillation, and its physicochemical properties were analyzed alongside its chemical composition via gas chromatography-mass spectrometry (GC/MS). We assessed antibacterial efficacy through disk diffusion assays targeting Escherichia coli ( E. coli ), methicillin-resistant Staphylococcus aureus (MRSA), and Pseudomonas aeruginosa ( P. aeruginosa ), and determined the minimum inhibitory concentration (MIC) and minimum bactericidal concentration (MBC) values. Finally, an in silico molecular docking analysis and ADMET (absorption, distribution, metabolism, excretion, and toxicity) prediction were performed. Our analysis identified 13 sulfur-based compounds within the EO, with diallyl disulfide (42.85 %), methylallyl disulfide (18.84 %), methylallyl trisulfide (15.38 %), and diallyl trisulfide (13.11 %) as major constituents. The EO demonstrated robust activity against MRSA, with an inhibition zone of 22 mm and an MIC of 0.75 mg/mL, whereas E. coli exhibited lower sensitivity, with an MIC of 1.51 mg/mL. Molecular docking analysis suggested that the primary sulfur compounds may effectively inhibit bacterial resistance-related enzymes. These findings highlight the potential of Allium sativum L. EO as a natural antibacterial agent, attributed largely to its sulfur compound content. This activity is likely linked with the EO's interaction with the complex structures of bacterial cell membranes, offering promise in combating resistant bacterial strains.