Discovery of cannabinoid-1 receptor antagonists by virtual screening

In this work, we tried to find a new scaffold for a CB1 receptor antagonist using virtual screening. We first analyzed structural features for the known cannabinoid-1 receptor antagonists and, then, we built pharmacophore models using the HipHop concept and carried out a docking study based on our h...

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Veröffentlicht in:	Bioorganic & medicinal chemistry letters 2010-09, Vol.20 (17), p.5130-5132
Hauptverfasser:	Lee, Gil Nam, Kim, Kwang Rok, Ahn, Sung-Hoon, Bae, Myung Ae, Kang, Nam Sook
Format:	Artikel
Sprache:	eng
Schlagworte:	Animals Biological and medical sciences CB1 antagonist Drug Discovery Homology modeling Humans Inhibitory Concentration 50 Medical sciences Miscellaneous Models, Molecular Molecular Structure Neuropharmacology Neurotransmitters. Neurotransmission. Receptors Pharmacology. Drug treatments Pharmacophore Rats Receptor, Cannabinoid, CB1 - antagonists & inhibitors Receptor, Cannabinoid, CB1 - chemistry Virtual screening
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Beschreibung
Zusammenfassung:	In this work, we tried to find a new scaffold for a CB1 receptor antagonist using virtual screening. We first analyzed structural features for the known cannabinoid-1 receptor antagonists and, then, we built pharmacophore models using the HipHop concept and carried out a docking study based on our homology CB1 receptor 3D structure. The most active compound, including thiazole-4-one moiety, showed an activity value of 125 nM IC 50, with a good PK profile.
ISSN:	0960-894X 1464-3405
DOI:	10.1016/j.bmcl.2010.07.018