Aroma-Enhancing Mechanism of Bergamot (Citrus medica L. var. sarcodactylis): Insights from Olfactory Receptor Interactions and Molecular Docking

To investigate the aroma-enhancing mechanism of natural extracts, non-targeted analysis of the volatile components of three bergamot (Citrus medica L. var. sarcodactylis) extracts: essential oil, ethanol extract, and water extract was conducted using gas chromatography-mass spectrometry (GC-MS). The interaction between key aroma-active components and olfactory receptors (ORs) was examined by the combined use of network interaction analysis and molecular docking. GC-MS analysis identified 94, 85, and 86 compounds in the essential oil, ethanol extract, and aqueous extract, respectively. Among these, 15, 13, and 40 compounds were shared between the essential oil and ethanol extract, between the essential oil and water extract, and between the ethanol and water extracts, respectively, and 9 compounds were common to all three extracts. Utilizing databases such as ODORactor and M2OR, 202 intersecting targets between aroma compounds and ORs were identified. Nine core targets, including OR2C1, OR2L13, and OR11H4, were selected through protein-protein interaction network topology analysis. A “component-intersecting target-olfactory receptor” network was constructed, revealing 10 core aroma-active components, such as geranyl acetate and thymol. Molecular docking indicated spontaneous binding characteristics between these components (e.g., geranyl acetate and thymol) and ORs, forming stable conformations via hydrogen bonds and hydrophobic interactions. This study elucidates the molecular mechanism underlying the aroma-enhancing properties of bergamot extracts, providing a theoretical foundation and technical support for the development of natural flavors.