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dc.contributor.authorAkdoğan, Ebru Demet
dc.contributor.authorErman, Burak
dc.contributor.authorYelekçi, Kemal
dc.date.accessioned2019-06-27T08:05:02Z
dc.date.available2019-06-27T08:05:02Z
dc.date.issued2011
dc.identifier.issn1300-0527
dc.identifier.urihttps://hdl.handle.net/20.500.12469/1022
dc.identifier.urihttps://doi.org/10.3906/kim-1102-985
dc.description.abstractHistone lysine-specific demethylase (LSD1) is involved in a wide range of epigenetic processes and plays important roles in gene silencing DNA transcription DNA replication DNA repair and heterochromatin formation. Its active site shows a resemblance to those of 2 homologous enzymes monamine oxidase A and B (MAO-A and MAO-B.) In the present work starting from suitable scaffolds and generating thousands of structures from them 10 potential inhibitors were obtained with structural and physicochemical properties selectively suitable for inhibiting LSD1. iLib Diverse software was used to generate the diverse structures and 3 docking tools CDOCKER GOLD and AutoDock were used to find the most probable potential inhibitor based on its binding affinity. The dispositions of the candidate molecules within the organism were checked by ADMET_PSA_2D (polar surface area) versus ADMET_AlogP98 (the logarithm of the partition coefficient between n-octanol and water) and their suitability is discussed. The LSD1 inhibition activities of the candidates were compared with the properties of trans-2-phenylcyclopropylamine (tranylcypromine) and 2-(4-methoxy-phenyl) cyclopropylamine which are the 2 known inhibitors of LSD1.
dc.language.isoEnglish
dc.publisherScientific Technical Research Council Turkey-Tubitak
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectLSD1
dc.subjectMonamine oxidase
dc.subjectDe novo design
dc.subjectSelective inhibitors
dc.titleIn silico design of novel and highly selective lysine-specific histone demethylase inhibitors
dc.typeArticle
dc.identifier.startpage523
dc.identifier.endpage542
dc.relation.journalTurk J Chem
dc.identifier.issue4
dc.identifier.volume35
dc.identifier.wosWOS:000292738500002
dc.identifier.doi10.3906/kim-1102-985
dc.contributor.khasauthorAkdoğan, Ebru Demet
dc.contributor.khasauthorYelekçi, Kemal


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