Exploring the molecular mechanism of the interaction between characteristic aroma compounds in Longjing tea using a combination of sensory and theoretical perspectives: With a focus on linalool and methyl jasmonate on olfactory receptor of OR52D1

The interaction of six components including linalool, β-ionone, methyl jasmonate, 3-methylbutanal, hexanal, α-ionone in Longjing tea was investigated by the S-curve method. Among them, masking effect occurs between methyl jasmonate and linalool. Meanwhile, there is a synergistic effect between linalool and β-ionone. Furthermore, molecular docking was adopted to compare the binding energies of single and binary compounds with olfactory receptors (OR52D1 and OR1A1). There are significant differences found in their binding energies. Finally, molecular dynamics simulations showed that, in the presence of linalool, the hydrophobic residues in OR52D1-methyl jasmonate changed from Met210, Ala209, Val205, Phe162, and Ala206 to Met210, Ala209, Phe262, Ala206, Val205, Tyr111, and Phe162. Linalool may form new hydrogen bonds or hydrophobic interactions with residues, occupying the initial sites used for binding with methyl jasmonate. The changes can reveal the inhibitory mechanism of linalool and methyl jasmonate, providing new perspective for further regulating aroma of Longjing tea. • Broad spectrum receptors (OR52D1, OR1A1) were selected to study interaction of aroma. • Revealing interaction effect of compounds from sensory and theoretical perspectives. • MD was used to explore dynamic changes in binding of aroma compounds to receptors.