2013 |
Mella-Raipan, J A; Lagos, C F; Recabarren-Gajardo, G; Espinosa-Bustos, C; Romero-Parra, J; Pessoa-Mahana, H; Iturriaga-Vasquez, P; Pessoa-Mahana, C D Design, Synthesis, Binding and Docking-Based 3d-Qsar Studies of 2-Pyridylbenzimidazoles-a New Family of High Affinity Cb1 Cannabinoid Ligands Artículo de revista Molecules, 18 (4), pp. 3972-4001, 2013, ISSN: 1420-3049. Resumen | Enlaces | BibTeX | Etiquetas: agonists, analogs, analysis, binding, cannabinoid, cb1 comfa derivatives, docking, molecular-field pharmacology, protease receptor, series, system @article{RN128, title = {Design, Synthesis, Binding and Docking-Based 3d-Qsar Studies of 2-Pyridylbenzimidazoles-a New Family of High Affinity Cb1 Cannabinoid Ligands}, author = { J.A. Mella-Raipan and C.F. Lagos and G. Recabarren-Gajardo and C. Espinosa-Bustos and J. Romero-Parra and H. Pessoa-Mahana and P. Iturriaga-Vasquez and C.D. Pessoa-Mahana}, url = {/brokenurl#<Go to ISI>://WOS:000318020100024}, doi = {10.3390/molecules18043972}, issn = {1420-3049}, year = {2013}, date = {2013-01-01}, journal = {Molecules}, volume = {18}, number = {4}, pages = {3972-4001}, 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 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 (q(2) = 0.710, r(2) = 0.998, r(pred)(2) = 0.823).}, keywords = {agonists, analogs, analysis, binding, cannabinoid, cb1 comfa derivatives, docking, molecular-field pharmacology, protease receptor, series, system}, pubstate = {published}, tppubtype = {article} } 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 (q(2) = 0.710, r(2) = 0.998, r(pred)(2) = 0.823). |
2013 |
Design, Synthesis, Binding and Docking-Based 3d-Qsar Studies of 2-Pyridylbenzimidazoles-a New Family of High Affinity Cb1 Cannabinoid Ligands Artículo de revista Molecules, 18 (4), pp. 3972-4001, 2013, ISSN: 1420-3049. |