Binding affinities at I1 and I2 Imidazoline Binding Sites (IBS) of a number of properly substituted imidazoline, oxazoline and pyrroline ligands were studied through an integrated modelling approach based on a coordinated application of 2D-(MGZ) and 3D-QSAR (CoMFA- and GRID-GOLPE) analyses and on the development of a quantitative pharmacophore (HypoGen). Congruent and significant cross-validated 2D and 3D correlations, having promising predictive ability, indicated that electrostatic and steric interactions of chiral alpha or beta substituted imidazolines, leading to diverse I1/I2 binding affinities and selectivities, were correctly predicted by the models. Slightly different pharmacophore features were detected by means of Hypogen for I1 and I2 ligands.

Pharmacophore development and 3D-QSAR study of I1 imidazoline binding site ligands

PIGINI, Maria;GENTILI, Francesco;GIANNELLA, Mario;QUAGLIA, Wilma;PIERGENTILI, Alessandro;
2004-01-01

Abstract

Binding affinities at I1 and I2 Imidazoline Binding Sites (IBS) of a number of properly substituted imidazoline, oxazoline and pyrroline ligands were studied through an integrated modelling approach based on a coordinated application of 2D-(MGZ) and 3D-QSAR (CoMFA- and GRID-GOLPE) analyses and on the development of a quantitative pharmacophore (HypoGen). Congruent and significant cross-validated 2D and 3D correlations, having promising predictive ability, indicated that electrostatic and steric interactions of chiral alpha or beta substituted imidazolines, leading to diverse I1/I2 binding affinities and selectivities, were correctly predicted by the models. Slightly different pharmacophore features were detected by means of Hypogen for I1 and I2 ligands.
2004
262
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11581/112795
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