Chemical Characterization and Bioactive Potential of Lippia alba Essential Oil: Ethnobotanical Relevance, Antioxidant, Antifungal, Antibacterial, and Molecular Docking Studies

Lippia alba (Mill.) N.E. Br. ex Britton & P. Wilson is an aromatic medicinal plant widely used in traditional medicine for the management of digestive, inflammatory, and infectious disorders. The present study aimed to investigate the ethnobotanical relevance, chemical composition, antioxidant, antifungal, antibacterial, and molecular docking properties of L. alba essential oil (EOLA). Ethnobotanical information was collected through semi-structured interviews with herbal vendors. The essential oil was obtained by hydrodistillation and chemically characterized by GC–MS and GC–FID, leading to the identification of 27 volatile constituents. The chemical profile was dominated by oxygenated monoterpenes (83.83%), with (−)-carvone (63.79%) and dihydrocarvyl acetate (17.74%) as the major compounds, confirming a carvone chemotype. EOLA exhibited moderate antioxidant activity, with values of 24.1 mg TE/100 g and 34.5 mg TE/100 g in the DPPH and ABTS assays, respectively. Furthermore, the essential oil demonstrated significant concentration-dependent antifungal and antibacterial activities against Candida albicans and Staphylococcus aureus. At the highest concentration tested, the antimicrobial activity approached that of the reference drugs. In silico ADMET analysis predicted favorable pharmacokinetic and drug-likeness properties for the major volatile constituents. Molecular docking studies revealed relevant interactions between several compounds, particularly α-gurjunene, alloaromadendrene, trans-α-bisabolene, and (−)-β-bourbonene, and molecular targets associated with oxidative stress and microbial inhibition, providing mechanistic insights into the biological activities observed experimentally. Overall, these findings support the ethnopharmacological use of L. alba and highlight its essential oil as a promising natural source of bioactive compounds with antioxidant and antimicrobial potential for future phytopharmaceutical applications.