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 I-2/alpha(2) receptor selectivity.
2-D and 3-D modeling of imidazoline receptor ligands: Insights into pharmacophore / A., Carrieri; Brasili, Livio; F., Leonetti; M., Pigini; M., Giannella; P., Bousquet; A., Carotti. - In: BIOORGANIC & MEDICINAL CHEMISTRY. - ISSN 0968-0896. - STAMPA. - 5:(1997), pp. 843-856.
2-D and 3-D modeling of imidazoline receptor ligands: Insights into pharmacophore
BRASILI, Livio;
1997
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 I-2/alpha(2) receptor selectivity.
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