Chemical composition, antioxidant, and antifungal properties of Mentha essential oils: insights from chemo-informatic analysis.

Essential oils (EOs) from the genus Mentha possess diverse chemotypes and multiple bioactivities, but the relationship between their chemical composition and specific activity remains unclear. In this study, EOs were extracted from fifteen Mentha varieties via hydro-distillation with yields ranging from 0.15% to 0.70%, and GC-MS analysis identified 59 major volatile compounds. These EOs demonstrated varying degrees of antioxidant (DPPH and ABTS assays) and antifungal activity against Penicillium expansum. The partial least squares regression (PLSR) method identified components such as nepetalactone, piperitone oxide, piperitenone, isopiperitenone and terpenes as key contributors to both bioactivities. Furthermore, XGBoost-guided design of synergistic Mentha EOs mixtures highlighted the potential of machine learning for antioxidant formulation. Taken together, this study provides an effective strategy for establishing composition-bioactivity correlations of Mentha volatiles, and bridging the gap between fundamental research and practical application in oil-bearing plants.