Melatonin Receptors

image021Description: This project involves creating structures of G-Protein Coupled Receptors (GPCRs) through a technique called “comparative modeling.” The GPCRs of interest are the melatonin receptors (MT1 and MT2), which belong to the rhodopsin family. Specific, highly conserved motifs of these models that contain key mutations are being analyzed in order to elucidate their function. Currently, there is collaboration between the computational chemistry group and pharmacy group at Duquesne in hopes that this family of receptors can be better understood.

Goals: The goals of this project are to use programs like MOE and Modeller to create structures for the melatonin receptors using rhodopsin as a template model. At the moment rhodopsin is the only GPCR whose structure has been solved through X-Ray Diffraction and NMR methods. Once sufficient models have been created and evaluated through programs such as PROCHECK or 3D-Profiler different motifs will be analyzed using MOE and BioCAChe. Specifically, different ligands will be docked into the models using Grid-based methods.