Key aroma compounds in Chimonanthus praecox: molecular simulation screening and functional packaging application.

UNLABELLED: Natural floral aromas are increasingly used in food systems and aroma-functional packaging, but their complex composition and instability limit practical application. This study developed an integrated analytical-computational-sensory strategy to identify key odorants in Chimonanthus praecox flowers for use in food-grade packaging. A total of 38 aroma-active compounds were identified via headspace solid-phase microextraction coupled with gas chromatography-mass spectrometry (HS-SPME-GC-MS). Molecular docking was employed as a screening approach, and binding energy-based clustering enabled the prioritization of odorants with high receptor affinity. Odor activity value (OAV) analysis highlighted nine key odorants, including linalool, ocimene, and methyl salicylate. Molecular docking and dynamics simulations showed π-mediated hydrophobic interactions are critical for odorant recognition and binding stability. Aroma recombination confirmed the importance of these odorants. The reconstructed aroma was successfully applied to food-grade kraft paper, showing high similarity to natural floral aroma. This work promotes the sustainable aroma-functional packaging in food applications. SUPPLEMENTARY INFORMATION: The online version contains supplementary material available at https://doi.org/10.1007/s10068-026-02269-8.