Design, synthesis, binding and docking-based 3D-QSAR studies of 2-pyridylbenzimidazoles--a new family of high affinity CB1 cannabinoid ligands.
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ABSTRACT:
SUBMITTER: Mella-Raipan JA
PROVIDER: S-EPMC6270614 | biostudies-literature | 2013 Apr
REPOSITORIES: biostudies-literature
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Design, synthesis, binding and docking-based 3D-QSAR studies of 2-pyridylbenzimidazoles--a new family of high affinity CB1 cannabinoid ligands.
Mella-Raipán Jaime A JA Lagos Carlos F CF Recabarren-Gajardo Gonzalo G Espinosa-Bustos Christian C Romero-Parra Javier J Pessoa-Mahana Hernán H Iturriaga-Vásquez Patricio P Pessoa-Mahana Carlos David CD
Molecules (Basel, Switzerland) 20130404 4
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 ob ...[more]
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