title: Discovery of cannabinoid-1 receptor antagonists by virtual screening.
abstract: 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.
authors.affiliation: Korea Research Institute of Chemical Technology, Yuseong-gu, Daejeon, Republic of Korea.
authors.forename: Gil Nam
authors.initials: GN
authors.lastname: Lee
authors.forename: Kwang Rok
authors.initials: KR
authors.lastname: Kim
authors.forename: Sung-Hoon
authors.initials: SH
authors.lastname: Ahn
authors.forename: Myung Ae
authors.initials: MA
authors.lastname: Bae
authors.forename: Nam Sook
authors.initials: NS
authors.lastname: Kang
mesh_terms: D000818:Animals; D055808:Drug Discovery; D006801:Humans; D020128:Inhibitory Concentration 50; D008958:Models, Molecular; D015394:Molecular Structure; D051381:Rats; D043884:Receptor, Cannabinoid, CB1 / Q000037:antagonists & inhibitors* / Q000737:chemistry
chemical_list: D043884:Receptor, Cannabinoid, CB1