Comparative Molecular Model Estimation of the Affinity of Phenylethylamines to the Binding Sites of Membrane Transporters

Abstract

Factors determining the difference in the affinity of phenylethylamines (PEAs) to the binding sites of membrane transporters have been studied using the molecular models of PEA enantiomers built in preferred conformations for such binding. In the molecules of PEA enantiomers having planar anti conformations, the substituents at asymmetric (chiral) atoms interacting with the binding sites can occur in different, favorable or unfavorable, configuration-dependent positions. By estimating the positions of such substituents in a biophase, it is possible to explain the relationship between the structure and the affinity.