Abstract:
To investigate the action mechanism of substances that highlight the characteristic aroma of fenugreek tincture, network interaction analysis and molecular docking technologies were employed to examine the interactions between its key aroma components and olfactory receptors, thereby elucidating the formation mechanism of the characteristic aroma of fenugreek tincture at the molecular level. The results showed that: 1) There were certain differences in the aromas among different fenugreek tincture samples, but their overall aroma was dominated by burnt and herbal aroma, supplemented by sweet, hay-like, and ointment aroma, while baking, fresh, bean, resin, and sour aroma 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 identified, and 73 intersection targets between aroma components and olfactory receptors were acquired. Through topological analysis of the protein-protein interaction network, 5 core targets including OR2C1, OR2L13, OR2M7, OR2A7, and OR7D4 were selected. 3) All key flavor components exhibited spontaneous binding properties with core targets with binding energies all less than -1.2 kcal/mol and formed stable conformations through hydrogen bonds and hydrophobic actions. Among them, hydrogen bonds dominated the binding of benzaldehyde, butyl butyrate, and part of 2,5-dimethyl-3-ethylpyrazine, while hydrophobic actions specifically mediated the binding of this pyrazine derivative molecule to OR2C1/OR2M7 receptors. The synergistic effect between these actions determines the molecular recognition mechanism of aroma. This study clarified the correlations between the components and sensory characteristics of fenugreek tincture at the molecular level.