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 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.
Lee
Gil Nam
GN
Korea Research Institute of Chemical Technology, Yuseong-gu, Daejeon, Republic of Korea.
Kim
Kwang Rok
KR
Ahn
Sung-Hoon
SH
Bae
Myung Ae
MA
Kang
Nam Sook
NS
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
D043884:Receptor, Cannabinoid, CB1