Study on the sweetening mechanism of aroma compounds in yangshan peach using sensory analysis, molecular docking, and molecular dynamics simulation techniques

The demand for sugar reduction in food continues to rise, necessitating innovative approaches to reducing the sugar content without compromising consumer acceptance. The enhancement of odor-induced sweetness represents a promising method for achieving this objective. This study aims to investigate the volatile compounds in peach sourced from Yangshan, using headspace solid-phase microextraction, (HS-SPME), solvent-assisted flavor evaporation, (SAFE), gas chromatography-mass spectrometry (GC-MS), and gas chromatography-olfaction-taste (GC/O-AT) techniques. A total of 75 volatiles were identified by GC-MS, among which 30 volatiles had an aroma activity value ≥ 1. Subsequently, GC/O-AT was employed to screen 15 sweetness-related odors for sensory experiments. The results showed that 13 sweetness-related odorants could significantly enhance sweetness in a 40 g/L sucrose solution. Molecular docking results indicated that in the presence of sucrose, aroma substances can interact with amino acid residues on sweet receptors through hydrogen bonds and hydrophobic interactions. Molecular dynamics (MD) results implied that dihydro-beta-ionone formed hydrophobic interactions with amino acid residues of T1R2; sucrose formed hydrogen bonding interactions and hydrophobic interactions with amino acid residues of T1R2. Overall, the interactions between aroma substances and sweet taste receptors in the presence of sucrose primarily rely on hydrogen bonding and hydrophobic interactions.