Conformational Analysis and 3D QSAR Study on Novel Partial Agonists of 5‐HT3 Receptors
Ronan Bureau, Jean‐Charles Lancelot, Hervé Prunier, S. Rault · Quantitative Structure-Activity Relationships · 1996
Abstract A conformational analysis which was carried out by molecular dynamics on novel selective and partial agonists of the 5‐HT3 receptor, led to the definition of the partial agonist pharmacophore for 5‐HT3 receptor. Comparative molecular field analysis was carried out on thirty‐nine piperazino pyrrolo thieno pyrazines. The correlation between steric and electrostatic interactions with biological affinities was observed only when electrostatic partial charges were considered. The generated contour maps particulary defined the importance of two groups: a basic nitrogen and a π system.