Characterization of perceptual interactions among aroma compounds found in Rose damascena and Angelica dahurica root essential oil with threshold, S-curve, σ-τ plot and molecular docking.

The study investigated the perceptual interaction between two types of Rose damascena essential oil and two types of Angelica dahurica root essential oil. Using gas chromatography-olfactometer (GC-O) and gas chromatography-mass spectrometer (GC-MS), 24 and 25 aromatic compounds in Rose damascena essential oil and Angelica dahurica root essential oil were identified and quantified, respectively. Based on flavor dilution (FD) values and odor activity values (OAVs), 10 important aroma compounds in Rose damascena essential oil and 6 in Angelica dahurica root essential oil were identified. The perceptual interactions between these aroma compounds were explored by using the threshold method, S-curve, and σ-τ plot. Additionally, molecular docking analysis revealed changes in binding energy and binding sites. Notably, when aroma compounds shared similar structures and fragrances, they exhibited additive or synergistic effects. Conversely, dissimilar compounds showed different interactions. The molecular docking results aligned with our experimental findings. Overall, our study demonstrates that the threshold method, S-curve, σ-τ plot, and molecular docking enhance our understanding of aroma compound perceptual interactions between Rose damascena essential oil and Angelica dahurica root essential oil. These insights provide a theoretical foundation and practical guidance for improving the aroma of Angelica dahurica root essential oil and studying perceptual interactions among essential oils.