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MDPI, International Journal of Molecular Sciences, 4(14), p. 8093-8121, 2013

DOI: 10.3390/ijms14048093

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Homology Models of Melatonin Receptors: Challenges and Recent Advances

Journal article published in 2013 by Daniele Pala ORCID, Alessio Lodola, Annalida Bedini ORCID, Gilberto Spadoni, Silvia Rivara
This paper is made freely available by the publisher.
This paper is made freely available by the publisher.

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Abstract

Melatonin exerts many of its actions through the activation of two G protein-coupled receptors (GPCRs), named MT1 and MT2. So far, a number of different MT1 and MT2 receptor homology models, built either from the prototypic structure of rhodopsin or from recently solved X-ray structures of druggable GPCRs, have been proposed. These receptor models differ in the binding modes hypothesized for melatonin and melatonergic ligands, with distinct patterns of ligand-receptor interactions and putative bioactive conformations of ligands. The receptor models will be described, and they will be discussed in light of the available information from mutagenesis experiments and ligand-based pharmacophore models. The ability of these ligand-receptor complexes to rationalize structure-activity relationships of known series of melatonergic compounds will be commented upon.