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Footprinting of Inhibitor Interactions of In Silico Identified Inhibitors of Trypanothione Reductase of Leishmania Parasite
Joint Authors
Dubey, Vikash Kumar
Venkatesan, Santhosh K.
Source
Issue
Vol. 2012, Issue 2012 (31 Dec. 2012), pp.1-13, 13 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2012-04-01
Country of Publication
Egypt
No. of Pages
13
Main Subjects
Natural & Life Sciences (Multidisciplinary)
Medicine
Information Technology and Computer Science
Abstract EN
Structure-based virtual screening of NCI Diversity set II compounds was performed to indentify novel inhibitor scaffolds of trypanothione reductase (TR) from Leishmania infantum.
The top 50 ranked hits were clustered using the AuPoSOM tool.
Majority of the top-ranked compounds were Tricyclic.
Clustering of hits yielded four major clusters each comprising varying number of subclusters differing in their mode of binding and orientation in the active site.
Moreover, for the first time, we report selected alkaloids and dibenzothiazepines as inhibitors of Leishmania infantum TR.
The mode of binding observed among the clusters also potentiates the probable in vitro inhibition kinetics and aids in defining key interaction which might contribute to the inhibition of enzymatic reduction of T[S] 2.
The method provides scope for automation and integration into the virtual screening process employing docking softwares, for clustering the small molecule inhibitors based upon protein-ligand interactions.
American Psychological Association (APA)
Venkatesan, Santhosh K.& Dubey, Vikash Kumar. 2012. Footprinting of Inhibitor Interactions of In Silico Identified Inhibitors of Trypanothione Reductase of Leishmania Parasite. The Scientific World Journal،Vol. 2012, no. 2012, pp.1-13.
https://search.emarefa.net/detail/BIM-511882
Modern Language Association (MLA)
Venkatesan, Santhosh K.& Dubey, Vikash Kumar. Footprinting of Inhibitor Interactions of In Silico Identified Inhibitors of Trypanothione Reductase of Leishmania Parasite. The Scientific World Journal No. 2012 (2012), pp.1-13.
https://search.emarefa.net/detail/BIM-511882
American Medical Association (AMA)
Venkatesan, Santhosh K.& Dubey, Vikash Kumar. Footprinting of Inhibitor Interactions of In Silico Identified Inhibitors of Trypanothione Reductase of Leishmania Parasite. The Scientific World Journal. 2012. Vol. 2012, no. 2012, pp.1-13.
https://search.emarefa.net/detail/BIM-511882
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-511882