Quantum-chemical structure-affinity studies on kynurenic acid derivatives as Gly/NMDA receptor ligands

Abstract

A quantum-chemical structure]affinity relationship for kynurenic acid derivatives KA. acting at the GlyrNMDA site is presented. The results of this study strongly suggest that these molecules bind to this site through three mechanisms: 1. a H bond between the N atom and an OH group of the receptor; 2. a p]p orbital interaction between the empty MOs of the aromatic ring of KA derivatives and occupied MOs of the receptor; and 3. an orbital interaction between the carboxylate group and an electronaccepting site of the receptor.