Reversible inhibition of type B monoamine oxidase. Theoretical study of model diazo heterocylic compounds

J. Wouters, Frédéric Ooms, S. Jegham, J. J. Koenig, P. George, F. Durant

Research output: Contribution to journalArticlepeer-review

Abstract

Different families of heterocycles containing 2 to 4 nitrogen atoms (oxadiazolones, tetrazoles and oxadiazinone derivatives, so-called diazoheterocyclics) are currently used as lead compounds for the design of reversible and selective monoamine oxidase B (MAO-B) inhibitors. In order to clarify the mechanism of interaction of these molecules with the enzyme, we adopted a theoretical approach (ab initio calculations) and studied several structural and electronic properties of prototype molecules of the aryl diazo heterocyclic chemical series. This work provides a theoretical basis for structure-inhibition relationships in chemical series with potential IMAO-B properties.

Original languageEnglish
Pages (from-to)721-730
Number of pages10
JournalEuropean Journal of Medicinal Chemistry
Volume32
Issue number9
DOIs
Publication statusPublished - 1 Sep 1997

Keywords

  • Ab initio calculation
  • Model of interaction
  • Reversible MAO-B inhibition

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