Akademik Veri Yönetim Sistemi
14th International Drug Chemistry Congress, Antalya, Türkiye, 5 Şubat - 08 Mart 2026, ss.181, (Özet Bildiri)
In this study, the chemical composition, antioxidant capacity, and acetylcholinesterase (AChE) inhibitory potential of the methanolic extract and essential oil of Satureja spicigera were evaluated using experimental and computational approaches. The essential oil was analyzed by GC–MS, while the phenolic profile of the methanolic extract was determined by RP-HPLC-DAD. Antioxidant capacity was assessed using DPPH and FRAP assays, and AChE inhibitory activity was determined by Ellman’s method. In addition, the interactions of the major constituents identified in the essential oil with human AChE were investigated through molecular docking, molecular dynamics (MD), and MM/PBSA calculations. Molecular docking studies were performed using AutoDock 4.2 (Morris et al., 2009).
GC–MS analysis revealed carvacrol (48.11%) as the dominant component of the essential oil, whereas HPLC results indicated rosmarinic acid and rutin as the major phenolic compounds in the methanolic extract. The essential oil exhibited markedly higher antioxidant activity and stronger AChE inhibition compared to the methanolic extract, with the IC₅₀ value obtained for AChE being superior to that of the reference inhibitor galantamine. Molecular docking analyses demonstrated that among the essential oil constituents, (E)-caryophyllene showed the most favorable binding energy within the active gorge of AChE. Subsequent MD simulations indicated that the (E)-caryophyllene–AChE complex maintained a stable binding profile over time. Furthermore, MM/PBSA binding free energy calculations energetically confirmed this stability, revealing that (E)-caryophyllene possesses a strong and favorable binding affinity toward AChE.
These findings suggest that the essential oil of Satureja spicigera represents a promising natural source for the development of novel AChE inhibitors targeting Alzheimer’s disease.