• English
    • Türkçe
  • English 
    • English
    • Türkçe
  • Login
View Item 
  •   DSpace Home
  • Araştırma Çıktıları / WOS
  • Araştırma Çıktıları / WOS
  • View Item
  •   DSpace Home
  • Araştırma Çıktıları / WOS
  • Araştırma Çıktıları / WOS
  • View Item
JavaScript is disabled for your browser. Some features of this site may not work without it.

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

Thumbnail
View/Open
Blind Dockings of Benzothiazoles to Multiple ReceptorConformations of Triosephosphate Isomerase fromTrypanosoma cruziand Human.pdf (1.707Mb)
Date
2011
Author
Kurkcuoglu, Zeynep
Ural, Gulgun
Akten, Ebru Demet
Doruker, Pemra
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.

Source

Molecular Informatics

Volume

30

Pages

986-995

URI

https://hdl.handle.net/20.500.12469/960
https://doi.org/10.1002/minf.201100109

Collections

  • Araştırma Çıktıları / PubMed [194]
  • Araştırma Çıktıları / Scopus [1565]
  • Araştırma Çıktıları / WOS [1518]
  • Biyoinformatik ve Genetik / Bioinformatics and Genetics [220]

Keywords

Blind docking
Triosephosphate isomerase
Trypanosoma cruzi
Molecular dynamics
Benzothiazole

Share


DSpace software copyright © 2002-2015  DuraSpace
Contact Us | Send Feedback
Theme by 
@mire NV
 

 

Browse

All of DSpaceCommunities & CollectionsBy Issue DateBy AuthorsBy TitlesBy SubjectsBy TypesBy LanguagesBy DepartmentsBy PublishersBy KHAS AuthorsBy Access TypesThis CollectionBy Issue DateBy AuthorsBy TitlesBy SubjectsBy TypesBy LanguagesBy DepartmentsBy PublishersBy KHAS AuthorsBy Access Types

My Account

LoginRegister

Statistics

View Google Analytics Statistics

DSpace software copyright © 2002-2015  DuraSpace
Contact Us | Send Feedback
Theme by 
@mire NV