Chemical Composition and Biological Activities of Bubonium graveolens (Forssk) Maire Essential Oil: In Silico Evaluation of Its Major Compounds

ABSTRACT While Bubonium graveolens (Forssk) Maire, locally known as “ tafss ,” is renowned in traditional medicine for its diverse therapeutic properties, a comprehensive analysis linking its phytochemical profile to mechanistic bioactivity is lacking. In this study, the in vitro antimicrobial, anti‐inflammatory, and antioxidant activities of its essential oil (EO) were evaluated using the disc diffusion, broth microdilution methods, and solid double dilution, the bovine serum albumin denaturation assay, and the 1,1‐diphenyl‐2‐picrylhydrazyl radical scavenging test. The characterization of its phytochemical composition by gas chromatography coupled with mass spectrometry allowed for the identification of the main bioactive compounds: 3‐methyl‐3‐cyclohexen‐1‐one (3.77%), dihydrocarvyl acetate (16.05%), cadinene (12.68%), butylated hydroxytoluene (4.24%), chrysanthenylacetate (2.57%), and β‐panasinsene (2.42%). EO exhibited potent antimicrobial activity, particularly against Acinetobacter baumannii (DZI: 16 mm; minimum inhibitory concentration: 500 µg/mL), and reduced biofilm formation by up to 53%, whereas EO demonstrated superior antioxidant (IC 50 : 4.77 µg/mL) and anti‐inflammatory effects (maximum inhibition: 82.54% ± 3.11 at 2500 µg/mL). Molecular docking analysis reveals strong interactions between the six major compounds and their biological targets. Furthermore, Absorption, Distribution, Metabolism, Excretion, and Toxicity profiling, combined with density functional theory studies, suggest that these compounds exhibit favorable pharmacokinetic and reactivity profiles, highlighting their potential as promising bioactive molecules for therapeutic applications.