Cross-interactions of aroma compounds in Magnolia biondii essential oil revealed by dual-ligand molecular docking and...

Aroma is a comprehensive sensory effect formed by the complex interaction of various volatile molecules, but there is still lack of effective methods for revealing the interactions of aroma compounds. In this study, totally 24 aroma-active compounds were identified from essential oils of Magnolia biondii, and were classified into spicy/woody and floral/fruity groups. Cluster analysis of molecular docking energies suggested the presence of distinct binding patterns. Ten key aroma compounds were identified through ROAV analysis and omission tests. Sensory interaction analyses indicated that the cross-category combinations exhibited mainly additive (50%) or masking effects (45.8%), and only β-pinene and linalool showed strong synergistic effect. It was found that structural complementarity was highly associated with interaction effects, and spicy/woody and floral/fruity compounds tended to bind to the TM3-TM5-TM6 and TM2-TM3 regions of OR1A1, respectively. A novel proposed method, binding energy ratio (RBE), was established to predict sensory interactions from dual-ligand docking data.