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Int. J. Mol. Sci. 2013, 14(4), 8093-8121; doi:10.3390/ijms14048093

Homology Models of Melatonin Receptors: Challenges and Recent Advances

1
Dipartimento di Farmacia, Università degli Studi di Parma, Parco Area delle Scienze 27/A, 43124 Parma, Italy
2
Dipartimento di Scienze Biomolecolari, Università degli Studi di Urbino "Carlo Bo", Piazza Rinascimento 6, I-61029 Urbino, Italy
*
Author to whom correspondence should be addressed.
Received: 7 March 2013 / Revised: 28 March 2013 / Accepted: 28 March 2013 / Published: 12 April 2013
(This article belongs to the Special Issue Advances in the Research of Melatonin)
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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. View Full-Text
Keywords: melatonin receptors; MT1; MT2; homology modeling; structure-activity relationships; docking; molecular dynamics simulations melatonin receptors; MT1; MT2; homology modeling; structure-activity relationships; docking; molecular dynamics simulations
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Pala, D.; Lodola, A.; Bedini, A.; Spadoni, G.; Rivara, S. Homology Models of Melatonin Receptors: Challenges and Recent Advances. Int. J. Mol. Sci. 2013, 14, 8093-8121.

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