Molecule Structural and Dynamic Properties Reveal the Release Rate of Odor-Active Compounds in Stewed Chicken

This study investigated the mechanism of odor release in meat proteins, using stewed chicken as a model. The aim was to substantiate to which extent odor release rates (ORR) depend on structural features of odorants. 52 odor-active compounds were screened following the molecular sensory science approach. Machine learning methods were trained with 14 key molecular descriptors to find correlation between ORR and the molecular structure of odorants. Molecular dynamics simulations were used to investigate the interaction between 18 odorants having odor activity values (OAV) ≥ 1 and heat-denatured myosin (HDM). The ORR is determined by the binding between odor molecules and HDM, with hydrophobic interactions acting as the primary driving force. These findings were confirmed by headspace measurements and the use of bond-disrupting agents. For the first time, this study examines the release behavior and structure–activity relationship of odor compounds with food proteins from a molecular structure perspective.