Chemical composition and biological potential of Cedrus atlantica essential oil assessed through in vitro and in silico approaches

Cedrus atlantica (L.) is a medicinal plant traditionally used by indigenous populations to treat various ailments. This study aimed to extract the essential oil of C. atlantica (EO-CA), characterize its chemical profile, and evaluate its in vitro biological activities. Phytochemical characterization was performed using GC-MS, while antioxidant potential was assessed using the DPPH, FRAP, and TAC methods. Antimicrobial activity was evaluated on solid media using the disc diffusion method. GC-MS analysis revealed a rich phytochemical composition, with 99.98% of the essential oil components identified. A total of 32 compounds were detected, with linalool (26%) and borneol (12%) being the most abundant. Antioxidant activity evaluation yielded promising results, with an IC 50 of 48.52 ± 3.26 µg/mL in the DPPH assay, an EC 50 of 415.62 ± 13.60 µg/mL in the FRAP assay, and a total antioxidant capacity of 865.0 ± 14.14 µg AAE/mg in the TAC assay. Regarding antimicrobial activity, EO-CA exhibited inhibition zones ranging from 19.65 ± 1.24 mm to 25.45 ± 1.15 mm, with the largest zone observed against Klebsiella pneumoniae. Antifungal evaluation also demonstrated positive results, with inhibition zones ranging from 19.69 ± 0.97 mm to 23.83 ± 1.45 mm, with Candida albicans showing the strongest inhibition. In silico analysis identified sabinene hydrate as the most potent inhibitor of NADPH oxidase, with a docking score of -5.817 kcal/mol, followed by cryptone (-5.656 kcal/mol) and carvacrol (-5.548 kcal/mol). These findings indicate that C. atlantica essential oil is rich in bioactive compounds, conferring notable biological and pharmacological properties. The results support the traditional use of this plant and suggest its potential as a promising source of novel natural therapeutic agents.