Phytochemical analysis, antimicrobial and antioxidant activities of essential oils of the species <i>Artemisia mesatlantica</i> maire: <i>in vitro</i> and <i>in silico</i> approaches

In the present work, we assessed the antioxidant, antibacterial, and antifungal activities of chemically defined Artemisia mesatlantica Maire (EOAM) essential oils. The GC-MS analysis of EOAM showed the presence of active promising active compounds. EOAM showed important antioxidant capacity through DPPH, FRAP and TAC assays. The in vitro antimicrobial screening showed that EOAM had antibacterial activity, with inhibition zones ranging from 20.67 to 38.35 mm on solid media and inhibitory doses of 2.34 to 4.78 µg/mL on liquid media. It also exhibits antifungal activities, with inhibition diameters ranging from 15.67 to 61.57 mm at doses from 2.90 to 12.54 µg/mL. EOAM was resistant to Aspergillus flavus (A. flavus). In addition, molecular docking, molecular dynamics simulations, and ADMET analyses validated in vitro activities. This research suggests that A. mesatlantica (EOAM) may fight drug-resistant bacteria. These results demonstrate the potential of EOAM to produce novel antioxidant and antibacterial solutions.