Chemical composition and molecular docking analysis of essential oils from the endemic Sideritis argyrea P.H.Davis in Türkiye

This study presents the phytochemical and biological evaluation of the essential oil from Sideritis argyrea P.H.Davis, an endemic species from Türkiye. The oil, obtained by hydrodistillation of flowering aerial parts, had a yield of 0.02% (w/v) and was analyzed by GC – MS and GC–FID. Twenty-nine volatile constituents were identified, mainly comprising monoterpene hydrocarbons and oxygenated sesquiterpenes, with β-pinene (21.7%) and α-pinene (12.1%) as the predominant compounds. In vitro assays revealed moderate acetylcholinesterase inhibition (14.32%) and weak α-amylase and α-glucosidase inhibition, indicating limited anticholinesterase and antidiabetic activities. Antioxidant assays (DPPH•, ABTS•+) showed low radical scavenging capacity, consistent with the oil’s low phenolic content. Molecular docking and ADME analyses suggested that cubebol, 9-geranyl-p-cymene, and τ-muurolol exhibited the most favorable enzyme interactions and pharmacokinetic properties among the identified compounds. Although the observed bioactivities were modest, these findings provide valuable preliminary data on the chemical profile and biological properties of S. argyrea essential oil.