Quantum chemical modeling of the inhibition mechanism of monoamine oxidase by oxazolidinone and analogous heterocyclic compounds

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dc.contributor.authorErdem, Safiye Sag
dc.contributor.authorAltınbaş Özpınar, Gül
dc.contributor.authorBoz, Umut
dc.date.accessioned2021-03-20T20:15:38Z
dc.date.available2021-03-20T20:15:38Z
dc.date.issued2014
dc.departmentBTÜ, Mühendislik ve Doğa Bilimleri Fakültesi, Kimya Bölümüen_US
dc.description.abstractMonoamine oxidase (MAO, EC 1.4.3.4) is responsible from the oxidation of a variety of amine neurotransmitters. MAO inhibitors are used for the treatment of depression or Parkinson's disease. They also inhibit the catabolism of dietary amines. According to one hypothesis, inactivation results from the formation of a covalent adduct to a cysteine residue in the enzyme. If the adduct is stable enough, the enzyme is inhibited for a long time. After a while, enzyme can turn to its active form as a result of adduct breakdown by beta-elimination. In this study, the proposed inactivation mechanism was modeled and tested by quantum chemical calculations. Eight heterocyclic methylthioamine derivatives were selected to represent the proposed covalent adducts. Activation energies related to their beta-elimination reactions were calculated using ab initio and density functional theory methods. Calculated activation energies were in good agreement with the relative stabilities of the hypothetical adducts predicted in the literature by enzyme inactivation measurements.en_US
dc.description.sponsorshipMarmara University Scientific Research Projects Commission (BAPKO)Marmara University [BSE-087/051201]en_US
dc.description.sponsorshipThis work was supported by the Marmara University Scientific Research Projects Commission (BAPKO), project no.: BSE-087/051201.en_US
dc.identifier.doi10.3109/14756366.2012.753882en_US
dc.identifier.endpage86en_US
dc.identifier.issn1475-6366
dc.identifier.issn1475-6374
dc.identifier.issue1en_US
dc.identifier.pmid23323992en_US
dc.identifier.scopusqualityQ1en_US
dc.identifier.startpage81en_US
dc.identifier.urihttp://doi.org/10.3109/14756366.2012.753882
dc.identifier.urihttps://hdl.handle.net/20.500.12885/1217
dc.identifier.volume29en_US
dc.identifier.wosWOS:000330850300014en_US
dc.identifier.wosqualityQ3en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.indekslendigikaynakPubMeden_US
dc.institutionauthorAltınbaş Özpınar, Gül
dc.language.isoenen_US
dc.publisherTaylor & Francis Ltden_US
dc.relation.ispartofJournal Of Enzyme Inhibition And Medicinal Chemistryen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectAdduct dissociationen_US
dc.subjectadduct stabilityen_US
dc.subjectdihydrofuranoneen_US
dc.subjectenzyme inhibitionen_US
dc.subjectoxazolidinoneen_US
dc.subjectpyrrolidinoneen_US
dc.titleQuantum chemical modeling of the inhibition mechanism of monoamine oxidase by oxazolidinone and analogous heterocyclic compoundsen_US
dc.typeArticleen_US

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