3-D-QSAR/CoMFA and recognition models of benzimidazole derivatives at the 5-HT(4) receptor.
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.
López-Rodríguez
M L
ML
Departamento de Química Orgánica I, Facultad de Ciencias Químicas, Universidad Complutense, E-28040 Madrid, Spain. mluzlr@eucmax.sim.ucm.es
Murcia
M
M
Benhamú
B
B
Viso
A
A
Campillo
M
M
Pardo
L
L
D001562:Benzimidazoles / Q000737:chemistry* / Q000378:metabolism / Q000494:pharmacology*; D001665:Binding Sites; D008024:Ligands; D008958:Models, Molecular; D021281:Quantitative Structure-Activity Relationship; D011985:Receptors, Serotonin / Q000187:drug effects* / Q000378:metabolism; D044422:Receptors, Serotonin, 5-HT4
D001562:Benzimidazoles; D008024:Ligands; D011985:Receptors, Serotonin; D044422:Receptors, Serotonin, 5-HT4