Decoding the interaction of characteristic aroma compounds in Anhui rose damascena essential oil: Utilizing odor...

Anhui Rosa damascena essential oil is renowned for its unique aroma, yet the mechanism of aroma interactions remains unclear. Using gas chromatography-mass spectrometry-olfactometry (GC-MS-O), odor activity values (OAVs), and computational methods, 31 key aroma compounds and 24 binary interactions (11 masking, 6 additive, 7 synergistic) were identified. Notably, phenethyl alcohol exhibited synergy (0.13 ≤ X ≤ 0.23), while citronellol with high intensity tended to mask others (1.30 ≤ X ≤ 5.06). Innovatively comparing the broadly tuned receptor OR1A1 and rose-specific receptor OR10A6, the XGBoost model (97% accuracy) highlighted binding energy with OR10A6 (-5.9 to -6.1 kcal/mol) and difference in odor intensity as crucial. Molecular dynamics (100 ns) showed stable ternary complexes (root mean square deviation (RMSD) < 7 Å) with hydrophobic interactions, hydrogen bonds, and water bridges. This approach unites sensory analysis and machine learning to enhance flavor design insights.