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PLoS Negl Trop Dis. 2010 May 11;4(5):e676. doi: 10.1371/journal.pntd.0000676.

Computational identification of uncharacterized cruzain binding sites.

Author information

1
Biomedical Sciences Program, University of California San Diego, La Jolla, California, United States of America. jdurrant@ucsd.edu

Abstract

Chagas disease, caused by the unicellular parasite Trypanosoma cruzi, claims 50,000 lives annually and is the leading cause of infectious myocarditis in the world. As current antichagastic therapies like nifurtimox and benznidazole are highly toxic, ineffective at parasite eradication, and subject to increasing resistance, novel therapeutics are urgently needed. Cruzain, the major cysteine protease of Trypanosoma cruzi, is one attractive drug target. In the current work, molecular dynamics simulations and a sequence alignment of a non-redundant, unbiased set of peptidase C1 family members are used to identify uncharacterized cruzain binding sites. The two sites identified may serve as targets for future pharmacological intervention.

PMID:
20485483
PMCID:
PMC2867933
DOI:
10.1371/journal.pntd.0000676
[Indexed for MEDLINE]
Free PMC Article
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