Molecular Dynamics Simulations of Peptide Inhibitors Complexed With Trypanosoma cruzi Trypanothione Reductase
Autor(a) principal: | |
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Data de Publicação: | 2012 |
Outros Autores: | , , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Institucional da UFBA |
Texto Completo: | http://repositorio.ufba.br/ri/handle/ri/16576 |
Resumo: | Texto completo: acesso restrito. p. 561–571 |
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Batista, Paulo RicardoPita, Samuel Silva Da RochaAlbuquerque, Magaly GirãoPascutti, Pedro GeraldoBatista, Paulo RicardoPita, Samuel Silva Da RochaAlbuquerque, Magaly GirãoPascutti, Pedro Geraldo2014-11-11T18:12:27Z20121747-0277http://repositorio.ufba.br/ri/handle/ri/16576v. 80, n. 4Texto completo: acesso restrito. p. 561–571The drugs against tropical neglected diseases, especially Chagas’ Disease, were launched more than 30 years ago, and the development of resistance requires the discovery of new and more effective chemotherapeutic agents. Trypanosoma cruzi has a redox enzyme called trypanothione reductase which was successfully inhibited for peptide derivatives (McKie et al., Amino Acids, 2001, 20: 145). This work aims at studying the mechanism of inhibition of this enzyme through molecular dynamics simulations and evaluating the behavior of some derivatives when inhibiting this protein. We should affirm that any particular molecular dynamics analysis tools (Hbond pattern, 3-D root-mean-square deviation, solvent accessible surface area, etc.) cannot be used apart from the others to justify completely these peptides inhibitory patterns. Based on our results, we reproduced the experimental data and, moreover, we discriminated against a new site in enzyme aperture, which can assist the development of powerful inhibitors against trypanothione reductase enzyme.Submitted by Edileide Reis (leyde-landy@hotmail.com) on 2014-07-08T12:34:43Z No. of bitstreams: 1 Paulo Ricardo Batista.pdf: 530140 bytes, checksum: a3714c2921b9a3a2988437164a566971 (MD5)Approved for entry into archive by Alda Lima da Silva (sivalda@ufba.br) on 2014-11-11T18:12:26Z (GMT) No. of bitstreams: 1 Paulo Ricardo Batista.pdf: 530140 bytes, checksum: a3714c2921b9a3a2988437164a566971 (MD5)Made available in DSpace on 2014-11-11T18:12:27Z (GMT). No. of bitstreams: 1 Paulo Ricardo Batista.pdf: 530140 bytes, checksum: a3714c2921b9a3a2988437164a566971 (MD5) Previous issue date: 2012http://dx.doi.org/ 10.1111/j.1747-0285.2012.01429.xreponame:Repositório Institucional da UFBAinstname:Universidade Federal da Bahia (UFBA)instacron:UFBAHydrogen bondMolecular dynamics simulationsNeglected diseasesPeptide inhibitorsTrypanothione reductaseMolecular Dynamics Simulations of Peptide Inhibitors Complexed With Trypanosoma cruzi Trypanothione ReductaseChemical Biology & Drug Designinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article10000-01-01info:eu-repo/semantics/openAccessengORIGINALPaulo Ricardo Batista.pdfPaulo Ricardo Batista.pdfapplication/pdf530140https://repositorio.ufba.br/bitstream/ri/16576/1/Paulo%20Ricardo%20Batista.pdfa3714c2921b9a3a2988437164a566971MD51LICENSElicense.txtlicense.txttext/plain1345https://repositorio.ufba.br/bitstream/ri/16576/2/license.txtff6eaa8b858ea317fded99f125f5fcd0MD52TEXTPaulo Ricardo Batista.pdf.txtPaulo Ricardo Batista.pdf.txtExtracted texttext/plain53661https://repositorio.ufba.br/bitstream/ri/16576/3/Paulo%20Ricardo%20Batista.pdf.txtcb0d6c6dfb42701dc56d633efb8a43eeMD53ri/165762022-07-05 14:03:33.689oai:repositorio.ufba.br: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Repositório InstitucionalPUBhttp://192.188.11.11:8080/oai/requestopendoar:19322022-07-05T17:03:33Repositório Institucional da UFBA - Universidade Federal da Bahia (UFBA)false |
dc.title.pt_BR.fl_str_mv |
Molecular Dynamics Simulations of Peptide Inhibitors Complexed With Trypanosoma cruzi Trypanothione Reductase |
dc.title.alternative.pt_BR.fl_str_mv |
Chemical Biology & Drug Design |
title |
Molecular Dynamics Simulations of Peptide Inhibitors Complexed With Trypanosoma cruzi Trypanothione Reductase |
spellingShingle |
Molecular Dynamics Simulations of Peptide Inhibitors Complexed With Trypanosoma cruzi Trypanothione Reductase Batista, Paulo Ricardo Hydrogen bond Molecular dynamics simulations Neglected diseases Peptide inhibitors Trypanothione reductase |
title_short |
Molecular Dynamics Simulations of Peptide Inhibitors Complexed With Trypanosoma cruzi Trypanothione Reductase |
title_full |
Molecular Dynamics Simulations of Peptide Inhibitors Complexed With Trypanosoma cruzi Trypanothione Reductase |
title_fullStr |
Molecular Dynamics Simulations of Peptide Inhibitors Complexed With Trypanosoma cruzi Trypanothione Reductase |
title_full_unstemmed |
Molecular Dynamics Simulations of Peptide Inhibitors Complexed With Trypanosoma cruzi Trypanothione Reductase |
title_sort |
Molecular Dynamics Simulations of Peptide Inhibitors Complexed With Trypanosoma cruzi Trypanothione Reductase |
author |
Batista, Paulo Ricardo |
author_facet |
Batista, Paulo Ricardo Pita, Samuel Silva Da Rocha Albuquerque, Magaly Girão Pascutti, Pedro Geraldo |
author_role |
author |
author2 |
Pita, Samuel Silva Da Rocha Albuquerque, Magaly Girão Pascutti, Pedro Geraldo |
author2_role |
author author author |
dc.contributor.author.fl_str_mv |
Batista, Paulo Ricardo Pita, Samuel Silva Da Rocha Albuquerque, Magaly Girão Pascutti, Pedro Geraldo Batista, Paulo Ricardo Pita, Samuel Silva Da Rocha Albuquerque, Magaly Girão Pascutti, Pedro Geraldo |
dc.subject.por.fl_str_mv |
Hydrogen bond Molecular dynamics simulations Neglected diseases Peptide inhibitors Trypanothione reductase |
topic |
Hydrogen bond Molecular dynamics simulations Neglected diseases Peptide inhibitors Trypanothione reductase |
description |
Texto completo: acesso restrito. p. 561–571 |
publishDate |
2012 |
dc.date.issued.fl_str_mv |
2012 |
dc.date.accessioned.fl_str_mv |
2014-11-11T18:12:27Z |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article |
format |
article |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
http://repositorio.ufba.br/ri/handle/ri/16576 |
dc.identifier.issn.none.fl_str_mv |
1747-0277 |
dc.identifier.number.pt_BR.fl_str_mv |
v. 80, n. 4 |
identifier_str_mv |
1747-0277 v. 80, n. 4 |
url |
http://repositorio.ufba.br/ri/handle/ri/16576 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
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openAccess |
dc.source.pt_BR.fl_str_mv |
http://dx.doi.org/ 10.1111/j.1747-0285.2012.01429.x |
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reponame:Repositório Institucional da UFBA instname:Universidade Federal da Bahia (UFBA) instacron:UFBA |
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Universidade Federal da Bahia (UFBA) |
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UFBA |
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UFBA |
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Repositório Institucional da UFBA |
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Repositório Institucional da UFBA |
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