四川晒醋核心风味成分与愉悦相关受体的动态结合机制及功能关联OA

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.