A flavor imitation method for Osmanthus aroma based on molecular docking screening and odor activity value analysis

In this study, a flavor imitation method for Osmanthus fragrans aroma was developed using molecular docking screening and odor activity value (OAV) analysis. A screening range of 41 volatile compounds was defined through headspace solid‒phase microextraction (HS‒SPME) analysis of O. fragrans flowers and gas chromatography‒mass spectrometry (GC‒MS) determination of its essential oil. Molecular docking was performed using these compounds with ten chosen olfactory receptors (ORs) related to floral aroma, and a screening heat map was constructed by the cluster analysis of molecular docking energy. A total of 10 key flavor compounds located in the lower half of the heatmap were screened out in combination with OAV analysis, including linalool oxide, hotrienol, linalool, β -ionone, γ-decanolactone, geraniol, theaspirane, α -ionone, phenylethyl alcohol, and dihydro- β -ionone. The flavor imitation concentrations of the key flavor compounds were calculated on the basis of their peak areas in HS-SPME-GC‒MS and standard curves, which were also verified via an omission test. Sensory evaluation suggested that the recombination sample coating on the packaging papers was highly similar to the odors of natural O. fragrans flowers, which was also confirmed by electronic nose measurements and HS-SPME-GC‒MS. This study provides a fast and easy method for flavor simulation based on molecular docking screening. • A flavor simulation method was developed using molecular docking and OAV analysis. • Molecular docking energy cluster analysis can be used for key flavor screening. • Imitation concentration formula was established via peak areas and standard curves. • The recombination sample showed high similarity to natural O. fragrans flowers.