Identification of key substances and mechanisms of action for the pleasurable aroma of Shaoxing Huangjiu based on GC-MS, molecular docking, and sensory evaluation.

Shaoxing Huangjiu, a traditional Chinese rice wine, is renowned for its distinctive aroma. However, the key compounds responsible for its pleasurable sensory experience remain unclear. This study integrates GC-MS data, molecular docking, network pharmacology, and sensory evaluation to identify the aroma compounds and their receptor mechanisms. Among 100 identified volatiles, 34 emotion- or reward-related receptors (e.g., DRD2, HRH3, GPR119, and S1PR1) were targeted. Molecular docking revealed that benzyl benzoate (BB) exhibited the strongest affinity (-9.2 kcal/mol), interacting with multiple receptors via hydrophobic and π-π interactions. Sensory evaluation confirmed that BB and 2-phenylethyl acetate elicited the highest hedonic scores. These findings identify key aroma compounds responsible for Huangjiu's pleasurable aroma and propose a molecular framework linking aroma perception with receptor-level interactions. This study provides new insights for optimizing the flavor and functional properties of traditional fermented beverages.