A series of 2-trans-styryl-imidazoline (tracizoline) congeners were designed and tested to develop 2-D and 3-D QSAR models for their binding to imidazoline (I-2) receptor. The important role of lipophilicity was assessed by classical 2-D QSAR study (Hansch approach) and by comparative molecular field analysis (CoMFA) with the inclusion of the molecular lipophilicity potential (MLP), as an additional descriptor, besides standard steric and electrostatic fields. Results from these studies were compared to those obtained in a previous modeling study of I-2 receptor ligands and integrated into a new, comprehensive model, based on about sixty I-2 receptor ligands. This model revealed, at the three-dimensional level, the most significant steric, electrostatic, and lipophilic interactions accounting for high It receptor affinity. (C) 1998 Elsevier Science Ltd. All rights reserved.
Ligand binding to I-2 imidazoline receptor: The role of lipophilicity in quantitative structure-activity relationship models / M., Pigini; P., Bousquet; Brasili, Livio; A., Carrieri; R., Cavagna; M., Dontenwill; F., Gentili; M., Giannella; F., Leonetti; A., Piergentili; W., Quaglia; A., Carotti. - In: BIOORGANIC & MEDICINAL CHEMISTRY. - ISSN 0968-0896. - STAMPA. - 6:(1998), pp. 2245-2260.
Ligand binding to I-2 imidazoline receptor: The role of lipophilicity in quantitative structure-activity relationship models
BRASILI, Livio;
1998
Abstract
A series of 2-trans-styryl-imidazoline (tracizoline) congeners were designed and tested to develop 2-D and 3-D QSAR models for their binding to imidazoline (I-2) receptor. The important role of lipophilicity was assessed by classical 2-D QSAR study (Hansch approach) and by comparative molecular field analysis (CoMFA) with the inclusion of the molecular lipophilicity potential (MLP), as an additional descriptor, besides standard steric and electrostatic fields. Results from these studies were compared to those obtained in a previous modeling study of I-2 receptor ligands and integrated into a new, comprehensive model, based on about sixty I-2 receptor ligands. This model revealed, at the three-dimensional level, the most significant steric, electrostatic, and lipophilic interactions accounting for high It receptor affinity. (C) 1998 Elsevier Science Ltd. All rights reserved.
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