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.

中文翻译：

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从感官与理论相结合的角度探索龙井茶中特征香气化合物之间相互作用的分子机制：以芳樟醇和茉莉酸甲酯对 OR52D1 嗅觉受体的影响为研究重点


采用 S 曲线法研究了芳樟醇、β-紫罗兰酮、茉莉酸甲酯、3-甲基丁醛、己醛、α-紫罗兰酮等 6 种成分在龙井茶中的相互作用。其中，掩盖效应发生在茉莉酸甲酯和芳樟醇之间。同时，芳樟醇和 β-紫罗兰酮之间存在协同作用。此外，采用分子对接来比较单一和二元化合物与嗅觉受体 （OR52D1 和 OR1A1） 的结合能。它们的结合能存在显着差异。最后，分子动力学模拟表明，在芳樟醇存在下，OR52D1-茉莉酸甲酯中的疏水残基从 Met210 、 Ala209 、 Val 205 、 Phe162 和 Ala206 变为 Met210 、 Ala209 、 Phe262 、 Ala206 、 Val 205 、 Tyr111 和 Phe162。芳樟醇可以形成新的氢键或与残基发生疏水相互作用，占据用于与茉莉酸甲酯结合的初始位点。这些变化可以揭示芳樟醇和茉莉酸甲酯的抑制机制，为进一步调控龙井茶的香气提供新的视角。