Antifungal, Insecticidal, and Repellent Activities of Rosmarinus officinalis Essential Oil and Molecular Docking of Its Constituents against Acetylcholinesterase and β -Tubulin.

The aim of this study was to determine the phytochemical composition and evaluate the antifungal and insecticidal properties of Rosmarinus officinalis essential oil (EO). GC-MS was employed to analyze the phytochemical profile of the EO. The antifungal activity of the EO was assessed by calculating growth inhibition rates for Alternaria alternata , Fusarium oxysporum , and Botrytis cinerea . Repellent capacity and toxicity were evaluated through inhalation and contact tests on Callosobruchus maculatus . Molecular docking techniques were utilized to test the insecticidal and antifungal activities of rosemary EO. The analysis revealed a total of sixteen components in R . officinalis EO, with 1,8-cineole (40.80%) being the major constituent, followed by α -pinene (26.18%) and camphor (19.53%). Antifungal evaluation demonstrated a significant inhibitory impact on the mycelial growth of the tested fungi, with complete inhibition observed against B. cinerea . In terms of insecticidal capacity, the EO induced complete mortality of C. maculatus adults at a concentration of 1  μ L/L air, with an inhalation test LC 50 value of 0.62  μ L/L air. Concentration-dependent reductions were observed in the number of both laid eggs and emerged insects, reaching a 99.36% reduction. The EO also exhibited a moderate effectiveness in repelling insects, with an average repellency rate of 50.83%. In silico analysis identified borneol as the most active molecule against insect acetylcholinesterase (PDB: 6ARY) with a Glide score of -7.254 kcal/mol. α -Caryophyllene showed the highest activity against B. cinerea β -tubulin (PDB: 3N2G) with a Glide score of -7.025 kcal/mol. These findings suggest that the EO derived from Moroccan Rosmarinus officinalis has potential as an effective natural agent against pathogenic fungi and could serve as a sustainable and environmentally friendly alternative as a bioinsecticide.