Interactions between (4Z)-hex-4-en-1-ol and 2-methylbutyl 2-methylbutanoate with olfactory receptors using computational methods

The first step in the perception of an odor is the activation of one or more olfactory receptors (ORs) following binding of the odorant molecule to the OR. The compounds (4Z)-hex-4-en-1-ol and 2-methylbutyl 2-methylbutanoate are two important odorants molecules known as food flavor. In this research, we investigate the potential targets for this two molecules and try to interpret the type of binding with different ORs models and their relationship with the retention/release property. We used the SWISS-MODEL modelling server to predict the three-dimensional (3D) structure of the ORs. We then used the Autodock vina and Autodock tools to predict the binding site and binding energy for the ligands to these receptors. The results indicate that the molecule (4Z)-hex-4-en-1-ol has given more hydrogen bonds with the majority of these receptors and the 2-methylbutyl 2-methylbutanoate molecule mainly has given Pi bonds interaction type.