Dipartimento Farmaco Chimico Tecnologico - Centro Interdipartimentale di Scienza e Tecnologia Cosmetiche, University of Siena, Via della Diana 2, 53100 Siena, Italy.
Comput Biol Chem. 2011 Jun;35(3):159-68. doi: 10.1016/j.compbiolchem.2011.04.011. Epub 2011 May 4.
To gain structural insight on the interactions between odorants and the human olfactory receptor, we did 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 the binding free energy of the various odorant families. A correlation with the odorous properties of the ligands is proposed. We also investigated which residues were involved in the binding of a set of properly synthesised ligands and which were required for fitting inside the binding pocket. Olfactive stimulation of the olfactory receptor with odorous molecules was also investigated, using calcium imaging or electrophysiological recordings.
为了深入了解气味物质与人类嗅觉受体之间的相互作用，我们进行了受体结构的同源建模，然后用配体进行分子对接模拟。对接产生的结构的分子动力学模拟用于估计各种气味家族的结合自由能。提出了与配体气味特性的相关性。我们还研究了哪些残基参与了一组适当合成的配体的结合，以及哪些残基对于适合结合口袋是必需的。还使用钙成像或电生理记录研究了气味分子对嗅觉受体的嗅觉刺激。
