Study of interactions between odorant molecules and the hOR1G1 olfactory receptor by molecular modeling

In order to initiate the process of determining how the molecular level receptor-odorant interactions are related to odor perception, we used the SWISS-MODEL modeling server to predict the three dimensional (3D) structure of the human olfactory receptor (hOR1G1). The model was refined using minimization and side-chain optimization using SCWRL. We then used the Autodockvina and Autodock tools to predict the binding site and binding energy for the library of 13 odorants characterized by different retention/release property values to hOR1G1 receptor, to investigate the relationship between this property and the ligand-hOR1G1 interactions. We find that when the retention property increases, hydrogen bond interactions between ligands and olfactory receptor (hOR1G1) become favorable.