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<p>Theoretical analysis of for aroma regulation of more-extended taste items (fruit, tea, etc.) can also be obtained by analyzing the formation mechanism of characteristic aroma. Hexanal, octanal, nonanal, and decanal were widely distributed in foods, particularly fruits, and citrus products, where they contributed green and citrus aroma notes. In this study, four aroma compounds were theoretically investigated and characterized. Indeed, molecular docking simulation was employed to reveal the interactions of hydrogen bonds and hydrophobic forces of the human olfactory receptor OR1A1 with the studied aroma compounds (i.e., decanal, nonanal, octanal, and hexanal). Hence, the binding energies of decanal, nonanal, octanal, and hexanal on OR1A1 were 25.52 kJ/mol, 16.73 kJ/mol, 14.64 kJ/mol, and 13.38 kJ/mol, respectively. The Asp180/Asn176/Thr273 (octanal), Tyr258 (nonanal), Asn292 (octanal), and Tyr258 (hexanal) were key amino acid residues, providing a theoretical basis for the regulation of food characteristic flavor. Additionally, the docking mechanism involved in the olfactory perception of the tested aroma compounds on OR1A1 was also studied via theoretical investigations through statistical physics approach using a new theoretical model. Finally, both statistical physics and molecular docking theories provided a consistent interpretation of the mechanism of adsorption putatively involved in the olfactory perception of four characteristic aroma compounds frequently used in food industries.</p>

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Characterization of the Docking Mechanism of Fruity Aroma Compounds on Olfactory Receptors Using Molecular Docking Simulation and Statistical Physics Modeling

  • 期刊论文

  • 发表日期：

    2026年5月4日

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  • Ismahene Ben Khemis,
  • Fatma Aouaini,
  • Salah Knani,
  • Ghadeer Mohsen Albadrani,
  • Abdelmottaleb Ben Lamine

摘要

Theoretical analysis of for aroma regulation of more-extended taste items (fruit, tea, etc.) can also be obtained by analyzing the formation mechanism of characteristic aroma. Hexanal, octanal, nonanal, and decanal were widely distributed in foods, particularly fruits, and citrus products, where they contributed green and citrus aroma notes. In this study, four aroma compounds were theoretically investigated and characterized. Indeed, molecular docking simulation was employed to reveal the interactions of hydrogen bonds and hydrophobic forces of the human olfactory receptor OR1A1 with the studied aroma compounds (i.e., decanal, nonanal, octanal, and hexanal). Hence, the binding energies of decanal, nonanal, octanal, and hexanal on OR1A1 were 25.52 kJ/mol, 16.73 kJ/mol, 14.64 kJ/mol, and 13.38 kJ/mol, respectively. The Asp180/Asn176/Thr273 (octanal), Tyr258 (nonanal), Asn292 (octanal), and Tyr258 (hexanal) were key amino acid residues, providing a theoretical basis for the regulation of food characteristic flavor. Additionally, the docking mechanism involved in the olfactory perception of the tested aroma compounds on OR1A1 was also studied via theoretical investigations through statistical physics approach using a new theoretical model. Finally, both statistical physics and molecular docking theories provided a consistent interpretation of the mechanism of adsorption putatively involved in the olfactory perception of four characteristic aroma compounds frequently used in food industries.