Structure-Based Virtual Screening of MT2 Melatonin Receptor: Influence of Template Choice and Structural Refinement
Developing GPCR homology models for structure-based virtual screening requires the
choice of a suitable template and refinement of binding site residues. We explored this …
choice of a suitable template and refinement of binding site residues. We explored this …
Analysis of Structure−Activity Relationships for MT2 Selective Antagonists by Melatonin MT1 and MT2 Receptor Models
Three-dimensional homology models of human MT1 and MT2 melatonin receptors were
built with the aim to investigate the structure− activity relationships (SARs) of MT2 selective …
built with the aim to investigate the structure− activity relationships (SARs) of MT2 selective …
In silico drug discovery of melatonin receptor ligands with therapeutic potential
Introduction The neurohormone melatonin (N-acetyl-5-methoxytryptamine) regulates
circadian rhythms exerting a variety of effects in the central nervous system and in periphery …
circadian rhythms exerting a variety of effects in the central nervous system and in periphery …
Three-Dimensional Quantitative Structure−Activity Relationship Studies on Selected MT1 and MT2 Melatonin Receptor Ligands: Requirements for Subtype …
The three-dimensional quantitative structure− activity relationship comparative molecular
field analysis (3D-QSAR CoMFA) approach was applied to some classes of melatonin (MLT) …
field analysis (3D-QSAR CoMFA) approach was applied to some classes of melatonin (MLT) …
Structure-based virtual screening accelerates GPCR drug discovery
Virtual ligand screening (VLS) against high-resolution structures of G-protein-coupled
receptors (GPCRs) is likely to become the next-generation drug design approach of choice …
receptors (GPCRs) is likely to become the next-generation drug design approach of choice …
Highly Potent and Selective MT2 Melatonin Receptor Full Agonists from Conformational Analysis of 1-Benzyl-2-acylaminomethyl-tetrahydroquinolines
Molecular superposition models guided the design of novel melatonin receptor ligands
characterized by a 2-acylaminomethyltetrahydroquinoline scaffold. Starting from the …
characterized by a 2-acylaminomethyltetrahydroquinoline scaffold. Starting from the …
[PDF][PDF] MT2 Selective melatonin receptor antagonists: design and structure-activity relationships
The neurohormone melatonin is involved in the regulation of many physiological functions,
in particular those related to circadian and seasonal rhythms. In mammals, melatonin …
in particular those related to circadian and seasonal rhythms. In mammals, melatonin …
2-Arylmelatonin analogues: Probing the 2-phenyl binding pocket of melatonin MT1 and MT2 receptors
In crystal structures of melatonin MT 1 and MT 2 receptors, a lipophilic subpocket has been
characterized which accommodates the phenyl ring of the potent agonist 2-phenylmelatonin …
characterized which accommodates the phenyl ring of the potent agonist 2-phenylmelatonin …
Melatonin receptor ligands and their potential clinical applications
CD Mahle, KS Takaki, AJ Watson - Annual reports in medicinal chemistry, 1997 - Elsevier
Publisher Summary Molecular characterization of a family of melatonin (N-acetyl-5-
methoxytryptamine) receptors has provided the foundation for new avenues of exploration …
methoxytryptamine) receptors has provided the foundation for new avenues of exploration …
Three-dimensional quantitative structure− activity relationship of melatonin receptor ligands: A comparative molecular field analysis study
S Sicsic, I Serraz, J Andrieux, B Brémont… - Journal of medicinal …, 1997 - ACS Publications
A three-dimensional quantitative structure− activity relationship using the comparative
molecular field analysis (CoMFA) paradigm applied to 57 melatonin receptor ligands …
molecular field analysis (CoMFA) paradigm applied to 57 melatonin receptor ligands …