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

1997; Elsevier BV; Volume: 32; Issue: 9 Linguagem: Inglês

10.1016/s0223-5234(97)88914-3

1768-3254

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

Chemical Reactions and Mechanisms

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.