Optimizing drying technologies for Salvia officinalis L.: balancing essential oil yield, phytochemical integrity, and computational prediction of antioxidant synergy

Salvia officinalis L. is an important aromatic and medicinal plant with essential oil (EO) quality that can be significantly affected by post-harvest processing. The aim of this study is to determine the drying temperature of S. officinalis L. suitable to maximize essential oil (EO) yield and to preserve physicochemical properties, antioxidant potential, and phytochemical profile. A complementary in silico study was extended to estimate the binding combinations of EO contents toward antioxidant-related enzymes. Fresh leaves were dried in oven drying (50 and 80 °C), and by freezing (-20 °C). Results demonstrated that the maximum yield was achieved with 50 °C (0.29%), compared with the fresh sample (0.16%). Significant variations cross this chemotype have been shown depending on the drying temperature. Increases of limonene (25.8 and 25.5%) against a decrease in α-Thujone (13.3 and 13.3%) were observed at 50 °C and -20 °C, respectively. Higher antioxidant activity with IC50 achieving (2.4 and 2.5 µg/mL) was observed 50 °C and -20 °C, respectively. Molecular docking simulations efficiency of major constituents against antioxidant enzymes showed that most molecules, particularly epiglobulol, exhibited cytochrome P450 (CYP 2 ) substrate activity with MM-PBSA free energy results (-15.90±0.25), suggesting that these molecules have the ability to initiate antioxidant mechanisms. According to these results, drying at 50 °C and freezing at -20 °C appear to be the most effective temperature for preserving chemical integrity and functional properties of S. officinalis EO. These findings provide valuable information for optimizing post-harvest processing of S. officinalis and support the potential use of its essential oil in sustainable food, pharmaceutical, and cosmetic applications.