Chemical composition and antibacterial activity of the essential oils of Asphodelus microcarpus Salzm. & Viv. growing wild at different sites in Morocco: ADME-Tox, molecular docking and molecular dynamics simulations

This study investigates the chemical variability and antimicrobial activity of essential oils (EOs) from Asphodelus microcarpus Salzm. & Viv. flowers, collected from five Moroccan regions. Analysis by gas chromatography (GC) and gas chromatography–mass spectrometry (GC–MS) revealed EO yields ranging from 0.01% to 0.12%. One hundred forty-four compounds, comprising 90.24–97.31% of the total content, were identified. A new chemotype, trans-Ferruginol (58.33%), was identified in the Meknes region. This is the first study to assess the antibacterial activity of EOs from these flowers, showing significant activity against Staphylococcus aureus, Enterococcus spp, Salmonella typhi and Escherichia coli, with MICs between 0.78 and 25 mg. mL−1. Theoretical studies, including ADME-Tox, molecular docking and dynamics, indicated that trans-Ferruginol is non-toxic and strongly interacts with antimicrobial target proteins. The findings suggest that these EOs could serve as an alternative to antibiotics, potentially mitigating bacterial resistance.