%0 Journal Article
%T Design, Synthesis, Binding and Docking-Based 3D-QSAR Studies of 2-Pyridylbenzimidazoles¡ªA New Family of High Affinity CB1 Cannabinoid Ligands
%A Jaime A. Mella-Raip¨¢n
%A Carlos F. Lagos
%A Gonzalo Recabarren-Gajardo
%A Christian Espinosa-Bustos
%A Javier Romero-Parra
%A Hern¨¢n Pessoa-Mahana
%A Patricio Iturriaga-V¨¢squez
%A Carlos David Pessoa-Mahana
%J Molecules
%D 2013
%I MDPI AG
%R 10.3390/molecules18043972
%X 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 K i values in the nanomolar range. JM-39 (compound 39) was the most active of the series (K iCB1 = 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).
%K cannabinoid
%K CB1 receptor
%K binding
%K docking
%K 3D-QSAR
%U http://www.mdpi.com/1420-3049/18/4/3972