Identification and Comparative Analysis of Key Volatile Constituents in Soy Sauce, Coupled With Elucidation of Their Molecular Interactions With Olfactory Receptors Through Molecular Docking

ABSTRACT Soy sauce possessing national geographical indications is often characterised by distinctive flavours, enhanced nutritional value, and significant cultural relevance. However, current research on the aromatic components of Chinese geographical indication soy sauce, particularly regarding their molecular interactions with olfactory receptors, remains relatively limited. In this study, volatile organic compounds (VOCs) in soy sauce were extracted using headspace solid‐phase microextraction and subsequently analysed via gas chromatography–mass spectrometry. The characteristic aroma components were investigated employing chemometrics and relative odour activity value methodologies, while the interaction mechanisms of these key aromatic compounds with broad‐spectrum olfactory receptors were examined through molecular docking technology. There were significant differences in the composition and content of VOCs among different soy sauce samples. Correlation analysis, principal component analysis, and cluster analysis have been successfully used to explore the similarities and differences in volatile component profiles of various soy sauces. Five key aroma compounds were screened, including 2‐phenylethanol, trimethylpyrazine, 2‐methoxyphenol, 4‐ethyl‐2‐methoxyphenol, and eugenol. The molecular docking results indicated that hydrogen bonding, hydrophobic interactions, and π‐π stacking play crucial roles as driving forces between these key aroma compounds and olfactory receptors.