Comparative Study of Chemical Composition, Antibacterial Activity, and Molecular Docking of Three Anethole-Rich Essential Oils

Essential oils (EOs) from Pimpinella anisum (anise), Foeniculum vulgare (fennel), and Illicium verum (star anise) are widely used in Moroccan traditional medicine and cuisine. Given the global challenge of antibiotic resistance, this study investigates their antibacterial potential through chemical profiling, antimicrobial assays, and molecular docking. GC–MS analysis revealed trans-anethole (57–67%) as the dominant compound, alongside estragole (6–9%), fenchone, d-limonene, and α-pinene. Antibacterial testing against six pathogens demonstrated strong inhibition, particularly against Staphylococcus aureus, Staphylococcus. epidermidis, Acinetobacter baumannii, and Enterobacter cloacae. F. vulgare EO showed notable efficacy against S. epidermidis. Molecular docking explored interactions between key bioactive compounds and Staphylococcus aureus nucleoside diphosphate kinase, beta-ketoacyl-[acyl carrier protein] synthase from Escherichia coli and E. coli gyrase B. Trans-anethole formed a hydrogen bond with THR 300 and π–π stacking with HIE 298, exhibiting the highest binding affinity (glide score: − 6.18 kcal/mol). Fenchone (− 6.13 kcal/mol) and γ-himachalene (− 5.9 kcal/mol) also displayed strong interactions. These findings highlight the therapeutic potential of anise, fennel, and star anise EOs as natural antimicrobial agents, supported by their bioactive composition and mechanistic interactions. Further research could optimize their application against resistant pathogens.