Spectroscopic and In Silico Determination of the Structural and Antioxidant Properties of Essential Oils From Lavandula Species Cultivated in the Silivri Re

ABSTRACT

Plants are important sources of bioactive compounds that contribute to nutrition, health maintenance, and disease prevention. In this study, the chemical composition and antioxidant potential of essential oils obtained from Lavandula angustifolia “Sevtopolis” and Lavandula × intermedia cultivated in the Silivri region of Istanbul were investigated using experimental and theoretical methods. The essential oil compositions were determined by GC–MS, and functional group characterization was supported by FT‐IR spectroscopy. Antioxidant activities were evaluated using both DPPH and ABTS radical scavenging assays, and total phenolic contents were determined by the Folin–Ciocalteu method. Both essential oils exhibited notable antioxidant activity, consistent with their phenolic compound contents. Multivariate statistical analyses (PCA and LDA) based on phytochemical profiles enabled clear discrimination between the species, achieving 100% classification accuracy with an AUC value of 0.97. To support the experimental findings, the major constituents were further evaluated through molecular docking against key antioxidant‐related protein targets (human peroxiredoxin 5, superoxide dismutase, catalase, glutathione peroxidase 1, and kelch‐like ECH‐associated protein 1), and the most promising compounds were assessed by molecular dynamics simulations and ADMET predictions. The results provide comprehensive chemical fingerprints for the authentication, quality control, and potential biological evaluation of lavender essential oils from this region.