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3-D-QSAR/CoMFA and recognition models of benzimidazole derivatives at the 5-HT(4) receptor
M L López-Rodríguez1, M Murcia, B Benhamú
1Departamento de Química Orgánica I, Facultad de Ciencias Químicas, Universidad Complutense, E-28040 Madrid, Spain. mluzlr@eucmax.sim.ucm.es
Bioorganic & Medicinal Chemistry Letters
|October 13, 2001
Abstract:
3-D-QSAR/CoMFA methodology and computational simulation of ligand recognition have been successfully applied to explain the binding affinities of a series of benzimidazole derivatives 1-24 acting at serotonin 5-HT(4)Rs. Both derived computational models have facilitated the identification of the structural elements of the ligands that are key to high 5-HT(4)R affinity. The results provide the tools for predicting the affinity of related compounds, and for guiding the design and synthesis of new ligands with predetermined affinities and selectivity.