Abstract:
To investigate the mechanisms of substances that highlight the characteristic aroma of fenugreek tincture, a network interaction analysis combined with molecular docking technologies were employed to examine the interactions between key aroma components and olfactory receptors, thereby elucidating the formation mechanisms of the characteristic aromas of fenugreek tincture at the molecular level. The results showed that: 1) There were certain differences in the aroma notes among different fenugreek tincture samples, but their overall aroma was dominated by burnt and herbal scents, supplemented by sweet, hay-like, and ointment scents, while baking, fresh, bean, resin, and sour scents were relatively weak. 2) A total of 121 potential target proteins were obtained from the 9 screened key aroma components. After screening the database, 582 olfactory receptor related targets were screened, and 73 intersection targets between the aroma components and olfactory receptors were identified. Through topological analysis of the protein-protein interaction network, 5 core targets including OR2C1, OR2L13, OR2M7, OR2A7, and OR7D4 were selected. 3) All key aroma components exhibited spontaneous binding properties with the core targets with binding energies less than -5.02 kJ/mol and formed stable conformations through hydrogen bonds and hydrophobic interactions. Among them, hydrogen bonds dominated the binding of benzaldehyde, butyl butyrate, and parts of 2, 5-dimethyl-3-ethylpyrazine, while hydrophobic interactions specifically mediated the binding of the pyrazine derivative molecule to OR2C1/OR2M7 receptors. The synergistic effects between these actions determined the molecular recognition mechanism of fenugreek tincture aroma. This study clarified the correlations between the components and sensory characteristics of fenugreek tincture at the molecular level.