Computational prediction methods to simulate structure and binding sites of coumarin with olfactory receptor 5P3

Olfactory receptor 5P3 is coded by OR5P3 gene in human OR5P3 and recognized as the receptor for coumarin present in 30% of fragrances and might adversely affect human health. OR5P3 are also associated with coumarin-related breast cancer development and acquired tamoxifen resistance in breast cancer cells. Previously various investigators noted that coumarin acts as a ligand for OR5P3 and binding of this molecule to OR5P3 leads to downstream changes in the olfactory bulb and central nervous system. However, the interaction between OR5P3 and its ligands at molecular level is not well understood. The aim of this study was to develop a computerized approach to simulate the binding process of coumarin to OR5P3 and determine the binding sites at a molecular level. It is conceivable that understanding this binding mechanism to a specific OR may aid in identification of receptors responsible olfaction and non-olfaction disorders such as breast cancer. The approach employed in this study may thus be utilized in future studies to simulate bind of specific chemicals to ORs and potentially have therapeutic applications.