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Experimental and theoretical study of reversible monoamine oxidase inhibitors: structural approach of the active site of the enzyme

  • J. Wouters
  • F. Moureau
  • D. P. Vercauteren
  • G. Evrard
  • F. Durant
  • J. J. Koenig
  • F. Ducrey
  • F. X. Jarreau
Conference paper
Part of the Journal of Neural Transmission book series (NEURAL SUPPL, volume 41)

Summary

Experimental and theoretical physico-chemical methods were used to investigate the interaction between aryl-oxazolidinones and monoamine oxidase (MAO). Several arguments suggest that these compounds interact with the flavin adenine dinucleotide (FAD) cofactor of MAO. The calculation using ab initio molecular orbital methods of the electronic properties of flavin and befloxatone, a reversible inhibitor of MAO A, led to a description of the interaction between aryl-oxazolidinones and the cofactor of the enzyme. Structure activity relationship results revealed additional sites of interaction with the protein core of MAO A.

As a resust of this work, a model is proposed for the reversible inhibition of MAO by oxazolidinones via long distance, reversible interactions with the FAD cofactor of the enzyme.

Keywords

High Occupy Molecular Orbital Lower Unoccupied Molecular Orbital High Occupy Molecular Orbital Crystal Packing Lower Unoccupied Molecular Orbital 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Springer-Verlag 1994

Authors and Affiliations

  • J. Wouters
    • 1
  • F. Moureau
    • 1
  • D. P. Vercauteren
    • 2
  • G. Evrard
    • 1
  • F. Durant
    • 1
  • J. J. Koenig
    • 3
  • F. Ducrey
    • 3
  • F. X. Jarreau
    • 3
  1. 1.Laboratoire de Chimie Moléculaire StructuraleFacultés Universitaires Notre-Dame de la PaixNamurBelgium
  2. 2.Laboratoire de Physico-Chimie InformatiqueFacultés Universitaires Notre-Dame de la PaixNamurBelgium
  3. 3.Centre de Recherche DelalandeGroupe SynthélaboRueil-MalmaisonFrance

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