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dc.contributor.authorYelekçi, Kemal
dc.contributor.authorBüyüktürk, Bora
dc.contributor.authorKayrak, Nurdan
dc.date.accessioned2019-06-27T08:03:31Z
dc.date.available2019-06-27T08:03:31Z
dc.date.issued2013
dc.identifier.issn0300-9564
dc.identifier.issn1435-1463
dc.identifier.urihttps://hdl.handle.net/20.500.12469/802
dc.identifier.urihttps://dx.doi.org/10.1007/s00702-012-0954-0
dc.description.abstractMonoamine oxidases (MAO) A and B are flavin adenine dinucleotides containing enzymes bound to the mitochondrial outer membranes of the cells of the brain liver intestine and placenta as well as platelets. Recently selective MAO-B inhibitors have received increasing attention due to their neuroprotective properties and the multiple roles they can play in the therapy of neurodegenerative disorders. This study was based on 10 scaffolds that were selected from more than a million lead compounds in the ZINCv12 lead library for their structural and physicochemical properties which inhibit MAO-B. Utilizing ZINC and Accelrys 3.1 fragment-based libraries which contain about 400 thousand fragments we generated 200 potential candidates. GOLD LibDock and AutoDock 4.02 were used to identify the inhibition constants and their position in the active sites of both MAO isozymes. The dispositions of the candidate molecules within the organism were checked with ADMET PSA 2D (polar surface area) against ADMET AlogP98 (the logarithm of the partition coefficient between n-octanol and water). The MAO-B inhibition activities of the candidates were compared with the properties of rasagiline which is known to be a selective inhibitor of MAO-B.
dc.language.isoEnglish
dc.publisherSPRINGER WIEN
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectMonoamine oxidase (MAO-A MAO-B)
dc.subjectInhibition
dc.subjectIn silico screening
dc.subjectMolecular modelling
dc.subjectDocking
dc.subjectDe novo design
dc.subjectSelective inhibitors
dc.titleIn silico identification of novel and selective monoamine oxidase B inhibitors
dc.typeArticle
dc.identifier.startpage853
dc.identifier.endpage858
dc.relation.journalJournal Of Neural Transmission
dc.identifier.issue6
dc.identifier.volume120
dc.identifier.wosWOS:000319433000003
dc.identifier.doi10.1007/s00702-012-0954-0
dc.contributor.khasauthorYelekçi, Kemal
dc.contributor.khasauthorBüyüktürk, Bora
dc.contributor.khasauthorKayrak, Nurdan


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