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Discrimination between Olfactory Receptor Agonists and Non‐agonists |
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| Authors: | Dr. Jérémie Topin Claire A. de March Dr. Landry Charlier Prof. Dr. Catherine Ronin Prof. Dr. Serge Antonczak Dr. Jérôme Golebiowski |
| Affiliation: | 1. Université de Nice ‐ Sophia Antipolis, Institut de Chimie de Nice UMR 7272, Parc Valrose 28, Avenue Valrose 06108, Nice, Cedex 2 (France);2. Institut des Biomolécules Max Mousseron ‐ IBMM, CNRS UMR 5247, Université Montpellier 1, Université Montpellier 2, Faculté de Pharmacie, 15 Av. Charles Flahault, BP 14491, 34093 Montpellier, Cedex 5 (France);3. Institut de Neurobiologie Intégrative et Adaptative, UMR 6149 CNRS et Aix‐Marseille Université, 31 Ch. J. Aiguier 13402 Marseille (France) |
| Abstract: | A joint approach combining free‐energy calculations and calcium‐imaging assays on the broadly tuned human 1G1 olfactory receptor is reported. The free energy of binding of ten odorants was computed by means of molecular‐dynamics simulations. This state function allows separating the experimentally determined eight agonists from the two non‐agonists. This study constitutes a proof‐of‐principle for the computational deorphanization of olfactory receptors. |
| Keywords: | calcium imaging free energy molecular modeling odorants receptors |