Docking studies on monoamine oxidase-B inhibitors: Estimation of inhibition constants (K-i) of a series of experimentally tested compounds

dc.contributor.authorYelekçi, Kemal
dc.contributor.authorYelekçi, Kemal
dc.date.accessioned2019-06-27T08:00:51Z
dc.date.available2019-06-27T08:00:51Z
dc.date.issued2005
dc.departmentFakülteler, Mühendislik ve Doğa Bilimleri Fakültesi, Biyoinformatik ve Genetik Bölümüen_US
dc.description.abstractMonoamine oxidase (EC1.4.3.4en_US]
dc.description.abstractMAO) is a mitochondrial outer membrane flavoenzyme that catalyzes the oxidation of biogenic amines. It has two distinct isozymic forms designated MAO-A and MAO-B each displaying different substrate and inhibitor specificities. They are the well-known targets for antidepressant and neuroprotective drugs. Elucidation of the X-ray crystallographic structure of MAO-B has opened the way for molecular modeling studies. A series of experimentally tested (1-10) model compounds has been docked computationally to the active site of the MAO-B enzyme. The AutoDock 3.0.5 program was employed to perform automated molecular docking. The free energies of binding (Delta G) and inhibition constants (K-i) of the docked compounds were calculated by the Lamarckian Genetic Algorithm (LGA) of AutoDock 3.0.5. Excellent to good correlations between the calculated and experimental K-i values were obtained. (c) 2005 Elsevier Ltd. All rights reserved.en_US]
dc.identifier.citation56
dc.identifier.doi10.1016/j.bmcl.2005.07.043en_US
dc.identifier.endpage4446
dc.identifier.issn0960-894Xen_US
dc.identifier.issn1464-3405en_US
dc.identifier.issn0960-894X
dc.identifier.issn1464-3405
dc.identifier.issue20
dc.identifier.pmid16137882en_US
dc.identifier.scopus2-s2.0-24344445524en_US
dc.identifier.scopusqualityQ2
dc.identifier.startpage4438en_US
dc.identifier.urihttps://hdl.handle.net/20.500.12469/117
dc.identifier.urihttps://doi.org/10.1016/j.bmcl.2005.07.043
dc.identifier.volume15en_US
dc.identifier.wosWOS:000231936700006en_US
dc.identifier.wosqualityN/A
dc.institutionauthorYelekçi, Kemalen_US
dc.language.isoenen_US
dc.publisherPergamon-Elsevier Science Ltden_US
dc.relation.journalBioorganic & Medicinal Chemistry Lettersen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectDockingen_US
dc.subjectMAO-B inhibitorsen_US
dc.titleDocking studies on monoamine oxidase-B inhibitors: Estimation of inhibition constants (K-i) of a series of experimentally tested compoundsen_US
dc.typeArticleen_US
dspace.entity.typePublication
relation.isAuthorOfPublication9407938e-3d31-453b-9199-aaa8280a66c5
relation.isAuthorOfPublication.latestForDiscovery9407938e-3d31-453b-9199-aaa8280a66c5

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