CONFORMATIONAL-ANALYSIS AND 3D QSAR STUDY ON NOVEL PARTIAL AGONISTS OF 5-HT3 RECEPTORS

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 an d electrostatic interactions with biological affinities was observed o nly when electrostatic partial charges were considered. The generated contour maps particulary defined the importance of two groups: a basic nitrogen and a pi system.