关键词: 四川晒醋；风味活性物质；愉悦受体；分子相互作用；感官组学?

Abstract: The objective of this study was to elucidate the interaction mechanisms between flavor compounds with high odor activity value (OAV) in Sichuan Shai vinegar and olfactory pleasure-related receptors at the molecular level. Through sensory omics screening, 26 key flavor-active compounds with OAV > 1 were identified. By considering blood-brain barrier permeability-associated parameters (lg S > −4, lg P < 5, molecular mass < 300 Da), 23 compounds capable of acting on the central nervous system were further selected. The SwissTargetPrediction database was employed to predict potential targets. Following UniProt retrieval and protein-protein interaction (PPI) network analysis, DRD2 (dopamine D2 receptor), MAOB (monoamine oxidase B), HTR2A (serotonin 2A receptor), and HTR2C (serotonin 2C receptor) were determined to be the core regulatory targets. Molecular docking results indicated that the binding free energy of 75% of receptor-ligand pairs was less than −4.25 kcal/mol, with 1,1-dimethylethyl-dimethylphenol exhibiting the lowest binding energy with MAOB (−8.00 kcal/mol). The 100 ns molecular dynamics simulation demonstrated that the complex maintained its stability primarily through a mechanism dominated by hydrophobic interactions and supplemented by polar interactions. The specificity of binding was ensured by a synergistic network of hydrogen bonds and hydrophobic interactions, with van der Waals interactions and gas phase free energy as the main driving forces for binding. Sensory evaluation confirmed a positive correlation between molecular binding stability and perceived pleasure, with 1,1-dimethylethyl-dimethylphenol (M10) and γ-phenyl-γ-butyrolactone (M19) receiving the highest scores. This study developed a molecular interaction network of “flavor-receptor-pleasure” specific to Sichuan Shai vinegar, offering a theoretical foundation for the development of novel foods with mood-regulating function.

Key words: Sichuan Shai vinegar; flavor compounds; pleasure-related receptors; molecular interactions; sensory omics