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Comparative Profiling and In Silico Multitarget Analysis of Volatile Constituents from Sambucus ebulus L. Dried
Stoyan Stoyanov1, Ivayla Dincheva2, Iliyan Kolev3
1Department of Biology, Faculty of Pharmacy, Medical University of Varna, 84 Tzar Osvoboditel Blvd., 9002 Varna, Bulgaria.
Plants (Basel, Switzerland)
|June 26, 2026
Summary
This study characterizes the volatile compounds in Sambucus ebulus berries and their potential neuroprotective effects. In silico analysis suggests these compounds may interact with enzymes linked to neuroinflammation and oxidative stress.
Area of Science:
- Phytochemistry
- Computational Chemistry
- Neuroscience
Background:
- The volatile composition of Sambucus ebulus (elderberry) fruits remains incompletely characterized.
- Elderberry contains bioactive compounds with potential health benefits.
- Understanding volatile profiles is crucial for exploring therapeutic applications.
Purpose of the Study:
- To analyze the volatile components of Sambucus ebulus fruit essential oil and aqueous infusion.
- To perform in silico analysis of major volatile compounds against key enzymes involved in neuroinflammation and oxidative stress.
- To investigate the potential neuroprotective properties of elderberry volatiles.
Main Methods:
- Steam distillation and gas chromatography-mass spectrometry (GC-MS) for volatile compound analysis.
- Gas chromatography-flame ionization detection (GC-FID) for quantification.
- Molecular docking studies using Schrödinger software for enzyme interaction prediction.
Main Results:
- Fatty acid esters and hexahydrofarnesyl acetone were predominant in the essential oil.
- Linalool was the major constituent identified in the aqueous infusion.
- Hexahydrofarnesyl acetone showed favorable predicted interactions with monoamine oxidase A (MAO-A).
Conclusions:
- This study provides novel data on the volatile profile of Sambucus ebulus fruits and its infusion.
- The volatile constituents of elderberry show potential for interacting with enzymes implicated in neurodegeneration.
- Findings suggest elderberry volatiles may possess neuroprotective and anti-inflammatory properties.
