Dopaminergic pharmacophore of ergoline and its analogues. A molecular electrostatic potential study

Abstract

Spatial correspondence between apomorphine, a prototype dopaminergic (DA) drug, and ergoline and some of its (partial) analogues were derived by matching their molecular electrostatic potential (MEP) patterns surrounding the aromatic moieties with respect to the coincident aliphatic N atoms. The MEP patterns were calculated from ab initio wave functions of model molecules. The congruent superimpositions of the molecular frameworks obtained between apomorphine and DA active ergoline analogues might corroborate the hypothesis that they bind with the same receptor sites when activating certain subtypes of the DA receptor.