Reversible inhibition of type B monoamine oxidase. Theoretical study of model diazo heterocylic compound
| Autor: | J. J. Koenig, Johan Wouters, F. Durant, S. Jegham, Pascal George, Frédéric Ooms |
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| Rok vydání: | 1997 |
| Předmět: |
Ab initio calculation
Pharmacology chemistry.chemical_classification Molecular model Stereochemistry Reversible MAO-B inhibition Aryl Organic Chemistry Model of interaction General Medicine Combinatorial chemistry chemistry.chemical_compound Enzyme chemistry Ab initio quantum chemistry methods Drug Discovery Molecule Diazo Monoamine oxidase B Binding site |
| Zdroj: | European Journal of Medicinal Chemistry. 32:721-730 |
| ISSN: | 0223-5234 |
| DOI: | 10.1016/s0223-5234(97)88914-3 |
| Popis: | Summary 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. |
| Databáze: | OpenAIRE |
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