Advanced analysis of the adsorption mechanism for sweet odorant on mouse and human olfactory receptors via statistical physics theory

• Published in: Journal of molecular liquids 2024-04, Vol.400, p.124479, Article 124479
• Main Authors: Ben Khemis, Ismahene, Aouaini, Fatma, Alruwaili, Amani, Knani, Salah, Saad Al-mugren, Kholoud, Ben Lamine, Abdelmottaleb
• Format: Article
• Language: English
• Subjects: Acetophenone; Mouse and human olfactory receptors; Statistical physics models; Thermodynamic study
• ISSN: 0167-7322
• DOI: 10.1016/j.molliq.2024.124479

•Microscopic analysis is provided from AP olfactory responses modeling by the one layer statistical physics model.•Energetic characterization is estimated via the discussion of AEDs.•Macroscopic analysis is determined via the investigation of three thermodynamic potentials. In this work, the one layer statistical physics model (M1) was applied to more deeply comprehend the phenomenon of adsorption, which is putatively involved in the olfactory sensation of acetophenone (AP) on mouse and human olfactory receptors. On one hand, the proposed model was utilized to microscopically characterize the studied olfactory systems in order to obtain advanced stereographic and energetic information concerning the studied olfactory systems in terms of a molecular view point. Based on the values of the number of acetophenone molecules docked on mouse and human binding sites n, it was found that the studied sweet odorant was linked with a mixed orientation. Energetically speaking, the values of the molar adsorption energy ΔE1, which ranged from 11.81 to 17.67 kJ/mol for mouse olfactory receptors (Olfr62, Olfr1093, Olfr1094, Olfr895, and Olfr876) and from 14.66 to 20.58 kJ/mol for human olfactory receptors (OR2C1, OR1A1, and OR2J2), indicated that acetophenone molecules were exothermically physisorbed. The adsorption energy distributions relative to AP may also be estimated to understand the olfactory sense in the investigated olfactory systems via the calculation of olfactory bands (i. e., AED bands), which may be defined between 4.80 and 27 kJ/mol and between 5.50 and 27 kJ/mol for mouse and human olfactory receptors, respectively. On the other hand, M2 was used to determine three thermodynamic potentials (i.e., the internal energy, the Gibbs free energy, and the adsorption entropy), which macroscopically characterized the investigated olfactory systems via a detailed thermodynamic analysis of the different olfactory systems.