Chemical composition, in vitro antifungal activity, DFT, molecular docking and molecular dynamics simulation studies of the essential oil from Anvillea gracinii subsp. radiata (Coss. & Durieu) Anderb

ABSTRACT This study describes the chemical composition and the in vitro antifungal activity of the essential oil (EO) of Anvillea gracinii subsp. radiata aerial parts against three phytopathogenic using the poisoned food (PF) and the volatile assay (VA) techniques. Gas chromatography (GC) and gas chromatography/mass spectrometry (GC-MS) allowed the identification of 35 compounds which cis 8-acetoxychrysantenyl acetate (cis8ACA) (30.8%), cis-chrysanthenyl acetate (15.5%), 6-oxocyclonerolidol (14.9%) and τ-cadinol (7.4%) are the main constituents. In VA test, the minimum inhibitory concentrations (MIC) are 0.50 µL/mL for B. cinerea and P. expansum and 1.00 µL/mL for R. stolonifer, but they are 0.125 µL/mL for B. cinerea and 0.25 µL/mL for other fungi using PF technique. Molecular docking and molecular dynamics (MD) simulations revealed that cis8ACA has the smallest docking energy (-8.9 kcal.mol-1) indicating its high affinity to bind to the active site of the C14DM thereby forming a stable cis8ACA -C14DM complex.