Response Surface Modeling and Molecular Docking to Predict the Antifungal Properties of Mespilodaphne quixos (Lam.) Rohwer Essential Oil Against Candida albicans

Candida albicans is an opportunistic fungal pathogen of clinical relevance, and plant-derived antifungal agents have attracted interest because of rising resistance to conventional drugs. This study evaluated the in vitro antifungal activity of Mespilodaphne quixos (Lam.) Rohwer essential oil (EO) against C. albicans, modelled its concentration-dependent response using a one-factor response surface methodology (RSM) design, and investigated the interactions of its constituents with selected fungal targets by molecular docking. Freshly collected leaves were subjected to steam distillation, and the EO was characterised by GC/MS. Antifungal activity was determined using the Kirby–Bauer disc diffusion method. A one-factor RSM design was applied to model inhibition halo diameter as a function of EO concentration. Besides, 22 identified compounds were docked against 14-α-demethylase, Δ(14)-sterol reductase, and exo-β-(1,3)-glucanase. The EO was mainly composed of (E)-cinnamaldehyde (47.2%), caryophyllene (10.8%), and α-humulene (5.37%). The EO reached an inhibitory capacity of 87.3% relative to ketoconazole. The quadratic model showed good predictive performance. Molecular docking revealed favourable affinities for several sesquiterpenes: α-copaene showed the best interaction profile against 14-α-demethylase and Δ(14)-sterol reductase, whereas α-guaiene and spathulenol performed best against exo-β-(1,3)-glucanase. These findings provide preliminary in vitro and in silico evidence supporting the antifungal activity of M. quixos EO.