Computational identification of uncharacterized cruzain binding sites.
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 t...
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| Format: | Article |
| Language: | English |
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Public Library of Science (PLoS)
2010-05-01
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| Series: | PLoS Neglected Tropical Diseases |
| Online Access: | https://journals.plos.org/plosntds/article/file?id=10.1371/journal.pntd.0000676&type=printable |
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| author | Jacob D Durrant Henrik Keränen Benjamin A Wilson J Andrew McCammon |
| author_facet | Jacob D Durrant Henrik Keränen Benjamin A Wilson J Andrew McCammon |
| author_sort | Jacob D Durrant |
| collection | DOAJ |
| description | 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. |
| format | Article |
| id | doaj-art-2986bb58d09f4e25a528af8f7c1cd23f |
| institution | DOAJ |
| issn | 1935-2727 1935-2735 |
| language | English |
| publishDate | 2010-05-01 |
| publisher | Public Library of Science (PLoS) |
| record_format | Article |
| series | PLoS Neglected Tropical Diseases |
| spelling | doaj-art-2986bb58d09f4e25a528af8f7c1cd23f2025-08-20T03:07:40ZengPublic Library of Science (PLoS)PLoS Neglected Tropical Diseases1935-27271935-27352010-05-0145e67610.1371/journal.pntd.0000676Computational identification of uncharacterized cruzain binding sites.Jacob D DurrantHenrik KeränenBenjamin A WilsonJ Andrew McCammonChagas 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.https://journals.plos.org/plosntds/article/file?id=10.1371/journal.pntd.0000676&type=printable |
| spellingShingle | Jacob D Durrant Henrik Keränen Benjamin A Wilson J Andrew McCammon Computational identification of uncharacterized cruzain binding sites. PLoS Neglected Tropical Diseases |
| title | Computational identification of uncharacterized cruzain binding sites. |
| title_full | Computational identification of uncharacterized cruzain binding sites. |
| title_fullStr | Computational identification of uncharacterized cruzain binding sites. |
| title_full_unstemmed | Computational identification of uncharacterized cruzain binding sites. |
| title_short | Computational identification of uncharacterized cruzain binding sites. |
| title_sort | computational identification of uncharacterized cruzain binding sites |
| url | https://journals.plos.org/plosntds/article/file?id=10.1371/journal.pntd.0000676&type=printable |
| work_keys_str_mv | AT jacobddurrant computationalidentificationofuncharacterizedcruzainbindingsites AT henrikkeranen computationalidentificationofuncharacterizedcruzainbindingsites AT benjaminawilson computationalidentificationofuncharacterizedcruzainbindingsites AT jandrewmccammon computationalidentificationofuncharacterizedcruzainbindingsites |