Novel aldehyde and thiosemicarbazone derivatives: Synthesis, spectroscopic characterization, structural studies and molecular docking studies

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dc.authoridkarakurt, tuncay/0000-0001-6944-9883
dc.authoridTAHTACI, HAKAN/0000-0002-1557-6315
dc.contributor.authorKarakurt, Tuncay
dc.contributor.authorTahtaci, Hakan
dc.contributor.authorSubasi, Nuriye Tuna
dc.contributor.authorEr, Mustafa
dc.contributor.authorAgar, Erbil
dc.date.accessioned2024-09-29T16:00:26Z
dc.date.available2024-09-29T16:00:26Z
dc.date.issued2016
dc.departmentKarabük Üniversitesien_US
dc.description.abstractIn this study our purpose is that, synthesis and characterization of compounds containing the aldehyde and thiosemicarbazone groups and comparison of the theoretical results with the experimental results. The structures of all synthesized compounds were elucidated by IR, H-1 NMR, C-13 NMR, elemental analyses techniques. The structure of compound (4) (C9H8N4O2S) was also elucidated by X-ray diffraction analysis. In addition, the theoretical IR spectrum, H-1 NMR and C-13 NMR chemical shift values, frontier molecular orbital values (FMO) of these molecules were analyzed by using Becke-3- Lee-Yang-Parr (B3LYP) method with LanL2DZ basis set. Finally, molecular docking studies were performed on synthesized compounds using the 4DKI beta-lactam protein structure to determine the potential binding mode of inhibitors. (C) 2016 Elsevier B.V. All rights reserved.en_US
dc.description.sponsorshipResearch Centre of Ahi Evran University [PYO-MYO.4001.14.002]en_US
dc.description.sponsorshipThis study was supported financially by the Research Centre of Ahi Evran University (PYO-MYO.4001.14.002).en_US
dc.identifier.doi10.1016/j.molstruc.2016.07.013
dc.identifier.endpage480en_US
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-84978286071en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.startpage470en_US
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2016.07.013
dc.identifier.urihttps://hdl.handle.net/20.500.14619/5126
dc.identifier.volume1125en_US
dc.identifier.wosWOS:000384785100052en_US
dc.identifier.wosqualityQ3en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherElsevieren_US
dc.relation.ispartofJournal of Molecular Structureen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectAldehydeen_US
dc.subjectThiosemicarbazoneen_US
dc.subjectNMRen_US
dc.subjectB3LYPen_US
dc.subjectBeta-lactamen_US
dc.titleNovel aldehyde and thiosemicarbazone derivatives: Synthesis, spectroscopic characterization, structural studies and molecular docking studiesen_US
dc.typeArticleen_US

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