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Synthesis, Biological Activity and Multiscale Molecular Modeling Studies for Coumaryl-carboxamide Derivatives as Selective Carbonic Anhydrase IX Inhibitors

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dc.contributor.authorSupuran, Claudiu T.
dc.contributor.authorZENGİN KURT, BELMA
dc.contributor.authorSonmez, Fatih
dc.contributor.authorDurdağı, Serdar
dc.contributor.authorAksoydan, Busecan
dc.contributor.authorAngeli, Andrea
dc.contributor.authorKüçükislamoğlu, Mustafa
dc.contributor.institutionauthorZENGİN KURT, BELMA
dc.date.accessioned2019-10-05T14:43:32Z
dc.date.available2019-10-05T14:43:32Z
dc.date.issued2017-08-01
dc.description.abstractNew coumaryl-carboxamide derivatives with the thiourea moiety as a linker between the alkyl chains and/or the heterocycle nucleus were synthesized and their inhibitory activity against the human carbonic anhydrase (hCA) isoforms hCA I, II, VII and IX were evaluated. While the hCA I, II and VII isoforms were not inhibited by the investigated compounds, the tumour-associated isoform hCA IX was inhibited in the high nanomolar range. 2-Oxo-N-((2-(pyrrolidin-1-yl)ethyl)carbamothioyl)-2H-chromene-3-carboxamide (e11) exhibited a selective inhibitory action against hCA IX with the Ki of 107.9 nM. In order to better understand the inhibitory profiles of studied molecules, multiscale molecular modeling approaches were used. Different molecular docking algorithms were used to investigate binding poses and predicted binding energies of studied compounds at the active sites of the CA I, II, VII and IX isoforms.en
dc.identifier10.1102/1470-7330.2012.0036
dc.identifier.citationZENGİN KURT B., Sonmez F., Durdağı S., Aksoydan B., Angeli A., Küçükislamoğlu M., Supuran C. T. , -Synthesis, Biological Activity and Multiscale Molecular Modeling Studies for Coumaryl-carboxamide Derivatives as Selective Carbonic Anhydrase IX Inhibitors-, JOURNAL OF ENZYME INHİBİTİON AND MEDİCİNAL CHEMİSTRY, cilt.32, ss.1042-1052, 2017
dc.identifier.urihttps://hdl.handle.net/20.500.12645/4581
dc.language.isoen
dc.rightsinfo:eu-repo/semantics/openAccessen
dc.titleSynthesis, Biological Activity and Multiscale Molecular Modeling Studies for Coumaryl-carboxamide Derivatives as Selective Carbonic Anhydrase IX Inhibitors
dc.typeArticle
dspace.entity.typePublication
local.article.journalnameCancer imaging : the official publication of the International Cancer Imaging Society
local.avesis.id702d3b46-9d9f-4855-85bf-50e7170736ff
local.avesis.response4451
relation.isAuthorOfPublication3fd265b5-fdd8-4c56-949b-deb0303c3db7
relation.isAuthorOfPublication.latestForDiscovery3fd265b5-fdd8-4c56-949b-deb0303c3db7
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