Discovery of cannabinoid-1 receptor antagonists by virtual screening

✍ Scribed by Gil Nam Lee; Kwang Rok Kim; Sung-Hoon Ahn; Myung Ae Bae; Nam Sook Kang

• Book ID: 104004633
• Publisher: Elsevier Science
• Year: 2010
• Tongue: English
• Weight: 425 KB
• Volume: 20
• Category: Article
• ISSN: 0960-894X
• DOI: 10.1016/j.bmcl.2010.07.018

✦ Synopsis

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.