Unraveling the characteristic chestnut aroma compounds in MeiTanCuiYa green tea and their interaction mechanisms with broad-spectrum olfactory receptors using molecular docking

The important characteristics of chestnut aroma compounds in MeiTanCuiYa (MTCY) green tea were determined using gas chromatography-mass spectrometry-olfactometry (GC-MS-O), two-dimensional gas chromatography-quadrupole mass spectrometry (GC×GC-qMS), chiral analysis, and partial least squares-discriminant analysis (PLS-DA). The results indicated that geraniol, (S)-(−)-furaneol, benzothiazole, 2-ethyl-3,6-dimethylpyrazine, coumarin, (R)-(−)-linalool, (E)-geranylacetone, phenylacetaldehyde, 2-pentylfuran, 2-ethyl-5-methylpyrazine, β-cyclocitral, benzyl alcohol, β-ionone, 2,5-dimethylpyrazine, furfural, etc. were closely related to the chestnut aroma. Furthermore, the molecular docking was used to analyze the region, binding energy, and force of the interaction between the chestnut aroma compounds (geraniol, (S)-(−)-furaneol, benzothiazole, 2-ethyl-3,6-dimethylpyrazine and coumarin) and ORs (OR1G1, OR1W2, OR52D1, OR5M3, OR5K1). The average binding energies of these compounds on the five receptors were −4.14 kcal/mol, −4.42 kcal/mol, −4.36 kcal/mol, −4.96 kcal/mol, and −5.79 kcal/mol, respectively. Hydrogen bonding, hydrophobic interactions and π-π stacking are important driving forces. The mechanism of formation of chestnut aroma was revealed, which provides theoretical guidance for the regulation of chestnut aroma in MTCY.