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

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.