REVERSIBLE INHIBITION OF TYPE-B MONOAMINE-OXIDASE - THEORETICAL-STUDYOF MODEL DIAZO HETEROCYLIC COMPOUNDS

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