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<p>Olfactory receptors connected animals to airborne odorants. Interestingly, humans were able to detect the pheromones released by female flies. In this work, the study of the docking mechanism of the Zimbabwe fruit fly <i>Drosophila melanogaster</i> pheromone Z4-9Al ((Z)-4-nonenal) and the cosmopolitan fruit fly <i>Drosophila melanogaster</i> pheromone Z4-11Al ((Z)-4-undecenal) on the broadly tuned human olfactory receptor OR2W1 was theoretically performed to provide new insights into the complexes formed between the tested pheromones and the olfactory receptor. The two olfactory systems were investigated through the adjustment of the well-known in vitro concentration–response curves using two theoretical models. The adsorption of Z4-9Al on OR2W1, which presented a saturation level, was fitted using the ideal gas monolayer model, while the olfactory response of Z4-11Al, which showed a decline succeeding saturation, was fitted with the real gas monolayer model. Indeed, modeling results indicated that the Z4-9Al and Z4-11Al were adsorbed on OR2W1 via multi-molecular and mixed mechanisms, respectively. The downtrend observed in the olfactory response of Z4-11Al was attributed to the influence of van der Waals variables, which can describe the lateral interaction effects. The estimation of the molar adsorption energies revealed the formation of physical (weak) interactions between the pheromones and the human receptor binding sites. The thermodynamic analysis demonstrated that the disorder of the tested system was maximal at the level of the energetic parameters (<i>C</i><sub><i>1/2</i></sub> and <i>X</i><sub><i>1/2</i></sub>) and the docking mechanism proceeded spontaneously toward saturation. For Z4-11Al, the Gibbs free energy behavior indicated that the lateral interactions between the pheromone molecules disfavored the adsorption process at high concentration. In addition the geometrical and MEP studies show that the Zimbabwe fruit fly <i>Drosophila melanogaster</i> pheromone was chemically more reactive than the other pheromone. Then, the topological analyses of pheromones in OR2W1 active sites suggest that Z4-9Al was easily absorbed by OR2W1 then Z4-11Al. Finally, docking simulation of OR2W1-Z4-9Al/Z4-11Al were consistent with results obtained with statistical study, and proved that Z4-9Al was better docked on OR2W1 than Z4-11Al.</p>

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Adsorption Process of Two Fruit Fly Drosophila melanogaster Pheromones On Human Olfactory Receptor Using Statistical Physics, DFT Quantum Calculation and Molecular Docking Analysis

  • 期刊论文

  • 发表日期：

    2026年5月28日

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  • Ismahene Ben Khemis,
  • Abir Sagaama,
  • Salah Knani,
  • Fatma Aouaini,
  • Mohamed Houcine Dhaou,
  • Noureddine Issaoui,
  • Abdelmottaleb Ben Lamine

摘要

Olfactory receptors connected animals to airborne odorants. Interestingly, humans were able to detect the pheromones released by female flies. In this work, the study of the docking mechanism of the Zimbabwe fruit fly Drosophila melanogaster pheromone Z4-9Al ((Z)-4-nonenal) and the cosmopolitan fruit fly Drosophila melanogaster pheromone Z4-11Al ((Z)-4-undecenal) on the broadly tuned human olfactory receptor OR2W1 was theoretically performed to provide new insights into the complexes formed between the tested pheromones and the olfactory receptor. The two olfactory systems were investigated through the adjustment of the well-known in vitro concentration–response curves using two theoretical models. The adsorption of Z4-9Al on OR2W1, which presented a saturation level, was fitted using the ideal gas monolayer model, while the olfactory response of Z4-11Al, which showed a decline succeeding saturation, was fitted with the real gas monolayer model. Indeed, modeling results indicated that the Z4-9Al and Z4-11Al were adsorbed on OR2W1 via multi-molecular and mixed mechanisms, respectively. The downtrend observed in the olfactory response of Z4-11Al was attributed to the influence of van der Waals variables, which can describe the lateral interaction effects. The estimation of the molar adsorption energies revealed the formation of physical (weak) interactions between the pheromones and the human receptor binding sites. The thermodynamic analysis demonstrated that the disorder of the tested system was maximal at the level of the energetic parameters (C1/2 and X1/2) and the docking mechanism proceeded spontaneously toward saturation. For Z4-11Al, the Gibbs free energy behavior indicated that the lateral interactions between the pheromone molecules disfavored the adsorption process at high concentration. In addition the geometrical and MEP studies show that the Zimbabwe fruit fly Drosophila melanogaster pheromone was chemically more reactive than the other pheromone. Then, the topological analyses of pheromones in OR2W1 active sites suggest that Z4-9Al was easily absorbed by OR2W1 then Z4-11Al. Finally, docking simulation of OR2W1-Z4-9Al/Z4-11Al were consistent with results obtained with statistical study, and proved that Z4-9Al was better docked on OR2W1 than Z4-11Al.