The heuristic-direct quantitative structure-activity relationship approach has been applied to fifteen non-congeneric alpha1-adrenergic receptor (alpha1-AR) ligands interacting with the rat alpha1A/D-AR subtype. The good linear correlations, which have been obtained between calculated binding energies and the pharmacological affinities, allow one to predict the pharmacological affinity of new ligands. Moreover, according to the alpha1A/D-receptor model proposed, it has been possible to speculate on the amino acid residues which are mainly involved in the interaction with the ligands. This novel procedure consitutes a powerful tool for the design of new selective leads based on explicit intermolecular interactions and for suggesting site-directed mutagenesis studies, in order to give, iteractively, further support and improvement to the predictive and interpretative aspects of the model.
The heuristic-direct approach to theoretical quantitative structure activity relationship analysis of α1- adrenoceptor ligands / Fanelli, Francesca; Menziani, Maria Cristina; Cocchi, Marina; A., Leonardi; DE BENEDETTI, Pier Giuseppe. - In: JOURNAL OF MOLECULAR STRUCTURE. THEOCHEM. - ISSN 0166-1280. - ELETTRONICO. - 120:(1994), pp. 265-276.
The heuristic-direct approach to theoretical quantitative structure activity relationship analysis of α1- adrenoceptor ligands
FANELLI, Francesca;MENZIANI, Maria Cristina;COCCHI, Marina;DE BENEDETTI, Pier Giuseppe
1994
Abstract
The heuristic-direct quantitative structure-activity relationship approach has been applied to fifteen non-congeneric alpha1-adrenergic receptor (alpha1-AR) ligands interacting with the rat alpha1A/D-AR subtype. The good linear correlations, which have been obtained between calculated binding energies and the pharmacological affinities, allow one to predict the pharmacological affinity of new ligands. Moreover, according to the alpha1A/D-receptor model proposed, it has been possible to speculate on the amino acid residues which are mainly involved in the interaction with the ligands. This novel procedure consitutes a powerful tool for the design of new selective leads based on explicit intermolecular interactions and for suggesting site-directed mutagenesis studies, in order to give, iteractively, further support and improvement to the predictive and interpretative aspects of the model.Pubblicazioni consigliate
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