Blind Dockings of Benzothiazoles to Multiple Receptor Conformations of Triosephosphate Isomerase from Trypanosoma cruzi and Human

dc.contributor.authorAkdoğan, Ebru Demet
dc.contributor.authorUral, Gulgun
dc.contributor.authorAkten, Ebru Demet
dc.contributor.authorDoruker, Pemra
dc.date.accessioned2019-06-27T08:04:35Z
dc.date.available2019-06-27T08:04:35Z
dc.date.issued2011
dc.departmentFakülteler, Mühendislik ve Doğa Bilimleri Fakültesi, Biyoinformatik ve Genetik Bölümüen_US
dc.description.abstractWe 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.citation12
dc.identifier.doi10.1002/minf.201100109en_US
dc.identifier.endpage995
dc.identifier.issn1868-1743en_US
dc.identifier.issn1868-1751en_US
dc.identifier.issn1868-1743
dc.identifier.issn1868-1751
dc.identifier.pmid27468153en_US
dc.identifier.scopus2-s2.0-83455228333en_US
dc.identifier.scopusqualityQ2
dc.identifier.startpage986en_US
dc.identifier.urihttps://hdl.handle.net/20.500.12469/960
dc.identifier.urihttps://doi.org/10.1002/minf.201100109
dc.identifier.volume30en_US
dc.identifier.wosWOS:000298089900008en_US
dc.identifier.wosqualityQ2
dc.institutionauthorAkten, Ebru Demeten_US
dc.language.isoenen_US
dc.publisherWiley-VCH Verlag GmbHen_US
dc.relation.journalMolecular Informaticsen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectBlind dockingen_US
dc.subjectTriosephosphate isomeraseen_US
dc.subjectTrypanosoma cruzien_US
dc.subjectMolecular dynamicsen_US
dc.subjectBenzothiazoleen_US
dc.titleBlind Dockings of Benzothiazoles to Multiple Receptor Conformations of Triosephosphate Isomerase from Trypanosoma cruzi and Humanen_US
dc.typeArticleen_US
dspace.entity.typePublication
relation.isAuthorOfPublication558d2b8e-c713-49e0-9350-d354abb5cd69
relation.isAuthorOfPublication.latestForDiscovery558d2b8e-c713-49e0-9350-d354abb5cd69

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