In Vitro and In Silico Analysis of Antioxidant and Antifungal Activity of Essential Oil From Achillea biebersteinii.

This study aims to ascertain the phytochemical composition of the essential oil obtained from Achillea biebersteinii Afan. flowers, to validate its antioxidant and antifungal properties, and to identify the active components implicated in the antifungal mechanisms by molecular docking analysis. The 46 different compounds were identified by GC-MS analysis, 14 of which were present at concentrations greater than 1%. The main compounds are eucalyptol (21.84%), cis-Chrysanthenol (17.86%), camphor (15.29%), (-)-α-Pinene (6.14%), trans-Chrysanthenyl acetate (5.80%). The DPPH• and ABTS+ radical scavenging effects of the essential oil were shown be moderately active, with IC50 values of 11.76 and 3.45 mg/mL. As a result of antifungal activity, A. biebersteinii flower essential oil demonstrated substantial activity on Candida species. The MIC of the essential oil against C. glabrata and C. parapsilosis was 0.937 µL/mL, while against other Candida species it was 3.75 µL/mL. Molecular docking was carried out to determine the effects of compounds in the essential oil of A. biebersteinii flowers on antifungal activity. In silico studies showed that α-Terpineol and trans-Pinocarveol, with docking scores, were two of the components with the highest affinity against both C. glabrata and C. parapsilosis and were determined to be potential antifungal compounds.