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|Title:||The human olfactory receptor 17-40: requisites for fitting into the binding pocket.||Authors:||Anselmi, Cecilia
MAFFEI FACINO, R
|Keywords:||Olfactory receptors; Molecular docking; Molecular modelling; OR 17-40; Ligand synthesis||Issue Date:||2011||Project:||None||Journal:||COMPUTATIONAL BIOLOGY AND CHEMISTRY||Abstract:||
To gain structural insight on the interactions between odorants and the human olfactory receptor, wedid homology modelling of the receptor structure, followed by molecular docking simulation with ligands.Molecular dynamics simulation on the structures resulting from docking served to estimate thebinding free energy of the various odorant families. A correlation with the odorous properties of the ligandsis proposed. We also investigated which residues were involved in the binding of a set of properlysynthesised ligands and which were required for fitting inside the binding pocket. Olfactive stimulationof the olfactory receptor with odorous molecules was also investigated, using calcium imaging orelectrophysiological recordings.
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