Carcavrol from Thymus leptobotrys Essential Oil: Isolation, Comparative Antibacterial and Antioxidant Activites and Mechanistic Insights via Molecular Docking.

Carvacrol is the main compound of several medicinal and aromatic plant essential oils (EOs), such as Thymus leptobotrys Murb which is a Moroccan endemic plant. Carvacrol is a versatile scaffold that serves as a central model for the design and synthesis of new drug substances with promising biological properties. In this context, this study aimed to isolate carvacrol from T. leptobotrys EO and evaluate its biological properties compared with EO. This later was analyzed using gas chromatography-mass spectrometry (GC/MS). The antioxidant activity was evaluated by DPPH free radical scavenging and total antioxidant capacity (TAC) tests, while the antibacterial activity was determined against four pathogenic bacterial strains using the microdilution method. Carvacrol revealed a stronger antiradical capacity than EO, contrary to the TAC. Regarding the antibacterial activity, the results showed the highest activity for carvacrol against S. aureus, E. coli, and E. faecalis but lower against P. aeruginosa. Molecular docking studies were conducted on bacterial DNA gyrase and NADPH oxidase enzymes to investigate the potential mechanisms underlying carvacrol's bioactivity. The computational findings, together with antibacterial and antioxidant assays, provided complementary insights into carvacrol's interaction profile with these targets and its possible contribution to the observed biological activities.