Comparative Profiling and In Silico Multitarget Analysis of Volatile Constituents from Sambucus ebulus L. Dried...

Sambucus ebulus L. berries contain numerous bioactive compounds, but their volatile molecular composition has not yet been fully characterized. In this study, we analyzed the volatile components of the essential oil and aqueous infusion prepared from dried S. ebulus fruits, followed by multitarget in silico analysis of the major compounds against the following enzymes implicated in neuroinflammation and oxidative stress, namely cyclooxygenase-2 (COX2), monoamine oxidases (MAO-A and MAO-B), acetylcholinesterase (AChE), and butyrylcholinesterase (BChE), for which inhibitory activity of plant-derived compounds has previously been reported.

Steam distillation, gas chromatography-mass spectrometry (GC-MS), and gas chromatography-flame ionization detection (GC-FID) were employed for compound isolation and analysis. Molecular docking studies were performed using Schrödinger software (version 2025-1).

Fatty acid esters and hexahydrofarnesyl acetone predominated in the essential oil, whereas linalool was identified as the major constituent of the infusion. MAO-A was predicted to be the most favorable interaction target for hexahydrofarnesyl acetone and other major constituents.

Our findings expand the currently limited available data on the volatile composition of S. ebulus fruits and characterize the volatile profile of its fruit infusion for the first time. The in silico analyses suggest that S. ebulus volatile constituents may interact with several target enzymes implicated in neurodegeneration and inflammation.