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- Title
Design, Synthesis, Binding and Docking-Based 3D-QSAR Studies of 2-Pyridylbenzimidazoles--A New Family of High Affinity CB1 Cannabinoid Ligands.
- Authors
Mella-Raipán, Jaime A.; Lagos, Carlos F.; Recabarren-Gajardo, Gonzalo; Espinosa-Bustos, Christian; Romero-Parra, Javier; Pessoa-Mahana, Hernán; Iturriaga-Vásquez, Patricio; Pessoa-Mahana, Carlos David
- Abstract
A series of novel 2-pyridylbenzimidazole derivatives was rationally designed and synthesized based on our previous studies on benzimidazole 14, a CB1 agonist used as a template for optimization. In the present series, 21 compounds displayed high affinities with Ki values in the nanomolar range. JM-39 (compound 39) was the most active of the series (KiCB1 = 0.53 nM), while compounds 31 and 44 exhibited similar affinities to WIN 55212-2. CoMFA analysis was performed based on the biological data obtained and resulted in a statistically significant CoMFA model with high predictive value (q2 = 0.710, r2 = 0.998, r2pred = 0.823).
- Subjects
CANNABINOIDS; LIGANDS (Biochemistry); BENZIMIDAZOLES; PYRIDYL compounds; MOLECULES
- Publication
Molecules, 2013, Vol 18, Issue 4, p3972
- ISSN
1420-3049
- Publication type
Article
- DOI
10.3390/molecules18043972