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Virtual Screening of Novel CB2 Ligands Using a Comparative Model of the Human Cannabinoid CB2 Receptor

2005; American Chemical Society; Volume: 48; Issue: 23 Linguagem: Inglês

10.1021/jm050565b

1520-4804

Outi M. H. Salo‐Ahen, Katri H. Raitio, Juha R. Savinainen, Tapio Nevalainen, Maija Lahtela‐Kakkonen, Jarmo T. Laitinen, Tomi Järvinen, Antti Poso,

Neuroscience and Neuropharmacology Research

To identify novel selective CB2 lead compounds, a comparative model of the CB2 receptor was constructed using the high-resolution bovine rhodopsin X-ray structure as a template. The CB2 model was utilized both in building the database queries and in filtering the hit compounds by a docking and scoring method. In G-protein activation assays, 1-isoquinolyl[3-(trifluoromethyl)phenyl]methanone (40, NRB 04079) was found to act as a selective agonist at the human CB2 receptor.