Blind Dockings of Benzothiazoles To Multiple Receptor Conformations of Triosephosphate Isomerase From Trypanosoma Cruzi and Human

dc.contributor.author Kurkcuoglu, Zeynep
dc.contributor.author Akdoğan, Ebru Demet
dc.contributor.author Ural, Gulgun
dc.contributor.author Akten, Ebru Demet
dc.contributor.author Doruker, Pemra
dc.contributor.other Molecular Biology and Genetics
dc.date.accessioned 2019-06-27T08:04:35Z
dc.date.available 2019-06-27T08:04:35Z
dc.date.issued 2011
dc.department Fakülteler, Mühendislik ve Doğa Bilimleri Fakültesi, Biyoinformatik ve Genetik Bölümü en_US
dc.description.abstract We aim to uncover the binding modes of benzothiazoles which have been reported as specific inhibitors of triosephosphate isomerase from the parasite Trypanosoma cruzi (TcTIM) by performing blind dockings on both TcTIM and human TIM (hTIM). Detailed analysis of binding sites and specific interactions are carried out based on ensemble dockings to multiple receptor conformers obtained from molecular dynamics simulations. In TcTIM dimer dockings the inhibitors preferentially bind to the tunnel-shaped cavity formed at the interface of the subunits whereas non-inhibitors mostly choose other sites. In contrast TcTIM monomer binding interface and hTIM dimer interface do not present a specific binding site for the inhibitors. These findings point to the importance of the tunnel and of the dimeric form for inhibition of TcTIM. Specific interactions of the inhibitors and their sulfonate-free derivatives with the receptor residues indicate the significance of sulfonate group for binding affinity and positioning on the TcTIM dimer interface. One of the inhibitors also binds to the active site which may explain its relatively higher inhibition effect on hTIM. en_US]
dc.identifier.citationcount 12
dc.identifier.doi 10.1002/minf.201100109 en_US
dc.identifier.endpage 995
dc.identifier.issn 1868-1743 en_US
dc.identifier.issn 1868-1751 en_US
dc.identifier.issn 1868-1743
dc.identifier.issn 1868-1751
dc.identifier.pmid 27468153 en_US
dc.identifier.scopus 2-s2.0-83455228333 en_US
dc.identifier.scopusquality Q2
dc.identifier.startpage 986 en_US
dc.identifier.uri https://hdl.handle.net/20.500.12469/960
dc.identifier.uri https://doi.org/10.1002/minf.201100109
dc.identifier.volume 30 en_US
dc.identifier.wos WOS:000298089900008 en_US
dc.identifier.wosquality Q2
dc.institutionauthor Akten, Ebru Demet en_US
dc.language.iso en en_US
dc.publisher Wiley-VCH Verlag GmbH en_US
dc.relation.journal Molecular Informatics en_US
dc.relation.publicationcategory Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı en_US
dc.rights info:eu-repo/semantics/closedAccess en_US
dc.scopus.citedbyCount 12
dc.subject Blind docking en_US
dc.subject Triosephosphate isomerase en_US
dc.subject Trypanosoma cruzi en_US
dc.subject Molecular dynamics en_US
dc.subject Benzothiazole en_US
dc.title Blind Dockings of Benzothiazoles To Multiple Receptor Conformations of Triosephosphate Isomerase From Trypanosoma Cruzi and Human en_US
dc.type Article en_US
dc.wos.citedbyCount 12
dspace.entity.type Publication
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relation.isAuthorOfPublication.latestForDiscovery 558d2b8e-c713-49e0-9350-d354abb5cd69
relation.isOrgUnitOfPublication 71ce8622-7449-4a6a-8fad-44d881416546
relation.isOrgUnitOfPublication.latestForDiscovery 71ce8622-7449-4a6a-8fad-44d881416546

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