Phytochemical characterization and antitubercular potential of three Moroccan essential oils: A combined experimental and in silico investigation

Introduction/Objective Tuberculosis (TB) remains a major health concern, especially with the rise of multidrug-resistant Mycobacterium tuberculosis strains. This study evaluates the phytochemical composition and antimycobacterial activity of essential oils (EOs) from three Moroccan plants: Clinopodium nepeta, Ruta montana, and Dittrichia viscosa . Methods The EOs were chemically analyzed via Gas Chromatography-Mass Spectrometry (GC-MS) technique. The antimicrobial activity was assessed using disk diffusion, broth microdilution, and time-kill kinetics, while in silico docking was performed using AutoDock Vina. Results GC-MS analysis revealed that the main components were pulegone (30.2%) in C. nepeta, 2-undecanone (46.13%) in R. montana , and (E)-nerolidol (32.21%) in D. viscosa . The EOs exhibited strong antimycobacterial activity against M. smegmatis and M. aurum , with inhibition zones ranging from 15.65 ± 0.75 to 18.64± 0.51 mm and MIC values between 0.062% and 0.5% (v/v). C. nepeta EO showed the highest efficacy (MIC = 0.062 - 0.125 % (v/v)), while D. viscosa EO demonstrated the fastest bactericidal effect in time-kill assays. In silico molecular docking revealed strong interactions of α-eudesmol and τ-muurolol with the proteasomal ATPase (5KWA), involving hydrophobic and hydrogen bonding with key active site residues. Discussion These results suggest that the observed antimycobacterial effect are linked to both the major EO compounds and their synergistic interactions, supporting their potential as alternative therapeutic agents. Conclusion Overall, the findings highlight the promising potential of these EOs, particularly due to their rapid action and strong binding affinities, as candidates for developing novel antimycobacterial therapeutic.