Quantum-Chemical Structure-Affinity Studies on Kynurenic Acid Derivatives as Gly/NMDA Receptor Ligands

摘要

A quantum-chemical structure-affinity relationship for kynurenic acid derivatives (KA) acting at the Gly/NMDA site is presented. The results of this study strongly suggest that these molecules bind to this through three mechanisms: (1) a H bond between the N atom and an OH group of the receptor; (2) a #pi#-#pi# 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 electron-accepting site of the receptor.