Mechanism of the interaction between olfactory receptors and characteristic aroma compounds in sweet orange juice

The aroma compounds of three varieties of orange juice were extracted using solvent-assisted flavor evaporation (SAFE) and stir bar sorptive extraction (SBSE). A total of 41 aroma compounds were identified by gas chromatography-olfactometry (GC-O), among which 10 aroma compounds had an aroma intensity (AI) > 4.5. There were 53 aroma compounds identified by gas chromatography-mass spectrometry (GC-MS), 29 of which had an odor activity value (OAV) higher than 1. The findings indicated that (+)-limonene, linalool, hexanal, citral and myrcene were closely associated with the five characteristic aromas of orange juice. Furthermore, molecular docking was used to analyze the binding energies and interactions between these compounds and olfactory receptors (OR1A1, OR1D2, OR2W1, OR5AC2, OR1A2, and OR5M3). The average binding energies for these compounds at the six receptors were −6.2 kcal/mol, −6.0 kcal/mol, −5.8 kcal/mol, −5.1 kcal/mol, −6.3 kcal/mol and −4.7 kcal/mol, respectively. Hydrophobic interaction was a significant driving force in this process. Key residues such as Leu199 (OR1D2), Ala108 (OR1A2), Gly108 (OR2W1), Pro181 (OR5M3), Tyr261 (OR5AC2), and Val203 (OR1A1) played key roles in binding with characteristic aroma compounds. The formation mechanism of orange juice aroma was revealed, which provides theoretical guidance for the regulation of sweet orange aroma and flavor. • SAFE and SBSE have high sensitivity and adsorption capacity. • Six ORs are selected to study interactions with compounds in orange juice. • Molecular docking elucidates interaction mechanism between ORs and compounds. • Hydrophobic interaction was an important forces driving the interactions between ORs and aroma compounds. • The transmembrane regions TM3, TM5, and TM6 domains were considered important sites for binding ORs to ligands.