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<p>In this paper, the olfactory perception of three derivatives of lactone, which presented a sublime creamy, coconut, and fruity odor, was investigated. These fruity odorants were applied in the perfume and food industries because of their pleasant aroma and fragrance. The investigation and characterization of the docking process on mosquito receptor AgOr28 remained limited. To better comprehend and characterize the mosquito olfactory perception, three dose–response curves of γ-octalactone, γ-nonalactone, and γ-undecalactone on AgOr28 were treated using an adsorption technique and analytical approach. A numerical modeling of olfactory responses of γ-lactones on AgOr28 was investigated using a modified Hill model that was established through two different methods by means of statistical physics formalism. According to statistical physics modeling results, it was found more profound information concerning the olfactory threshold and receptor firing rate. Hence, an olfactory response was observed only when 0.45%, 0.71%, and 7.62% of AgOr28 binding pockets were occupied by γ-octalactone, γ-nonalactone, and γ-undecalactone, respectively. Additionally, the orientation of γ-lactones in mosquito AgOr28 pockets was found to be non-parallel within a multi-molecular adsorption mechanism. The docking process occurs via exothermic and physical interactions since the estimated values of the molar adsorption energy <i>ΔE</i> were positive and inferior to 22&#xa0;kJ/mol. Ultimately, the docking analysis, involving the tested compounds and the AgOr28 pockets, was carried out. This reveals a significant resemblance in the receptor pocket-ligand complex recognition mechanism. Therefore, the results from the molecular docking simulation findings (binding energies in absolute values ranged from 16.73 to 22.19&#xa0;kJ/mol) supported the energetic results obtained from the statistical physics modeling simulation (adsorption energies ranged from 17.52 to 21.44&#xa0;kJ/mol), suggesting the non-covalent physical interactions, including hydrogen bonding, hydrophobic, and van der Waals interactions.</p>

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Stereographic and Energetic Characterizations of the Docking Mechanism of Three Lactone Odorants on Mosquito Olfactory Receptor AgOr28

  • 期刊论文

  • 发表日期：

    2026年6月3日

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  • Ismahene Ben Khemis,
  • Amin Naifar,
  • Fatma Aouaini,
  • Salah Knani,
  • Mohamed Houcine Dhaou,
  • Abdelmottaleb Ben Lamine

摘要

In this paper, the olfactory perception of three derivatives of lactone, which presented a sublime creamy, coconut, and fruity odor, was investigated. These fruity odorants were applied in the perfume and food industries because of their pleasant aroma and fragrance. The investigation and characterization of the docking process on mosquito receptor AgOr28 remained limited. To better comprehend and characterize the mosquito olfactory perception, three dose–response curves of γ-octalactone, γ-nonalactone, and γ-undecalactone on AgOr28 were treated using an adsorption technique and analytical approach. A numerical modeling of olfactory responses of γ-lactones on AgOr28 was investigated using a modified Hill model that was established through two different methods by means of statistical physics formalism. According to statistical physics modeling results, it was found more profound information concerning the olfactory threshold and receptor firing rate. Hence, an olfactory response was observed only when 0.45%, 0.71%, and 7.62% of AgOr28 binding pockets were occupied by γ-octalactone, γ-nonalactone, and γ-undecalactone, respectively. Additionally, the orientation of γ-lactones in mosquito AgOr28 pockets was found to be non-parallel within a multi-molecular adsorption mechanism. The docking process occurs via exothermic and physical interactions since the estimated values of the molar adsorption energy ΔE were positive and inferior to 22 kJ/mol. Ultimately, the docking analysis, involving the tested compounds and the AgOr28 pockets, was carried out. This reveals a significant resemblance in the receptor pocket-ligand complex recognition mechanism. Therefore, the results from the molecular docking simulation findings (binding energies in absolute values ranged from 16.73 to 22.19 kJ/mol) supported the energetic results obtained from the statistical physics modeling simulation (adsorption energies ranged from 17.52 to 21.44 kJ/mol), suggesting the non-covalent physical interactions, including hydrogen bonding, hydrophobic, and van der Waals interactions.