Abstract
A 3-D quantitative structure-activity relationship (3-D QSAR) study was carried out using comparative molecular field analysis (CoMFA) on both imidazoline (I2R) and alpha 2 receptor binding affinities of a large series of 2-substituted imidazolines. Significant cross-validated correlations, having promising predictive ability, were obtained along with 3-D pharmacophore models that defined the spatial regions where steric and electrostatic interactions may modulate the in vitro binding affinities and indicated possible physicochemical and structural requirements for I2/alpha 2 receptor selectivity.
Publication types
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Comparative Study
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Research Support, Non-U.S. Gov't
MeSH terms
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Computer Simulation
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Drug Evaluation, Preclinical
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Imidazoles / chemistry
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Imidazoles / metabolism
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Imidazoles / pharmacology
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Imidazoline Receptors
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Ligands
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Models, Molecular*
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Molecular Conformation
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Receptors, Adrenergic, alpha-2 / chemistry
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Receptors, Adrenergic, alpha-2 / drug effects
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Receptors, Adrenergic, alpha-2 / metabolism
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Receptors, Drug / chemistry*
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Receptors, Drug / drug effects
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Receptors, Drug / metabolism*
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Static Electricity
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Structure-Activity Relationship
Substances
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Imidazoles
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Imidazoline Receptors
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Ligands
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Receptors, Adrenergic, alpha-2
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Receptors, Drug