Molecular docking and electronic transition analysis of novel [Re(bbim)(bpy)(CO)3]OTf complex as a CO-releasing molecule

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dc.authoridÖzdemir, İsmail/0000-0001-6325-0216
dc.authoridÜstün, Elvan/0000-0002-0587-7261
dc.authoridDüşünceli, Serpil Demir/0000-0001-8765-4039
dc.authorwosidŞAHİN, Neslihan/F-6402-2019
dc.authorwosidÖzdemir, İsmail/ABI-5192-2020
dc.authorwosidDemir, Serpil/AAI-1740-2019
dc.authorwosidÜstün, Elvan/HJB-1157-2022
dc.authorwosidDüşünceli, Serpil Demir/AAA-7160-2021
dc.contributor.authorUstun, Elvan
dc.contributor.authorCelebi, Mutlu Sonmez
dc.contributor.authorSahin, Neslihan
dc.contributor.authorDusunceli, Serpil Demir
dc.contributor.authorOzdemir, Ismail
dc.date.accessioned2024-08-04T21:00:01Z
dc.date.available2024-08-04T21:00:01Z
dc.date.issued2019
dc.departmentİnönü Üniversitesien_US
dc.description.abstractSynthesis of CO-releasing molecules that safely deposit/transport CO has attracted great attention after the discovery of therapeutic properties of carbon monoxide, which is known to be a toxic gas. Metal carbonyl complexes seem to be the most important alternative as CO-releasing molecules. Recent developments in computational chemistry make it possible to gain many information about the properties of complexes before being synthesized. On the other hand, molecular docking methods can also give valuable information about the interaction of the molecules with tissue. The metal carbonyl complexes that were synthesized as a CO-releaser interact primarily with blood proteins when they enter the tissue; therefore, the theoretical analysis of the interaction of complexes with blood proteins can give useful information. In this study, [Re(bbim)(bpy)(CO)(3)]OTf (bbim: benzylbenzimidazole; bpy: 2,2'-bipyridyl, OTf: SO3CF3) complex was synthesized, characterized, analyzed by DFT/TDDFT based calculation method and docked into human serum albumin.en_US
dc.description.sponsorshipOrdu University Scientific Project Coordination Department (ODUBAP) [AR-1657]en_US
dc.description.sponsorshipSupport of Ordu University Scientific Project Coordination Department (ODUBAP, No. AR-1657) is gratefully acknowledged.en_US
dc.identifier.endpage1179en_US
dc.identifier.issn0019-4522
dc.identifier.issue9en_US
dc.identifier.startpage1175en_US
dc.identifier.urihttps://hdl.handle.net/11616/103710
dc.identifier.volume96en_US
dc.identifier.wosWOS:000491215800011en_US
dc.identifier.wosqualityQ4en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.language.isoenen_US
dc.publisherScientific Publ-Indiaen_US
dc.relation.ispartofJournal of The Indian Chemical Societyen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectMolecular dockingen_US
dc.subjectDFT/TDDFTen_US
dc.subjectrhenium complexesen_US
dc.subjectCO-releasing moleculesen_US
dc.titleMolecular docking and electronic transition analysis of novel [Re(bbim)(bpy)(CO)3]OTf complex as a CO-releasing moleculeen_US
dc.typeArticleen_US

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