Molecular Dynamics Simulations of Peptide Inhibitors Complexed With Trypanosoma cruzi Trypanothione Reductase

Detalhes bibliográficos
Autor(a) principal: Batista, Paulo Ricardo
Data de Publicação: 2012
Outros Autores: Pita, Samuel Silva Da Rocha, Albuquerque, Magaly Girão, Pascutti, Pedro Geraldo
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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spelling 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:ri/16576VGVybW8gZGUgTGljZW7vv71hLCBu77+9byBleGNsdXNpdm8sIHBhcmEgbyBkZXDvv71zaXRvIG5vIFJlcG9zaXTvv71yaW8gSW5zdGl0dWNpb25hbCBkYSBVRkJBLgoKIFBlbG8gcHJvY2Vzc28gZGUgc3VibWlzc++/vW8gZGUgZG9jdW1lbnRvcywgbyBhdXRvciBvdSBzZXUgcmVwcmVzZW50YW50ZSBsZWdhbCwgYW8gYWNlaXRhciAKZXNzZSB0ZXJtbyBkZSBsaWNlbu+/vWEsIGNvbmNlZGUgYW8gUmVwb3NpdO+/vXJpbyBJbnN0aXR1Y2lvbmFsIGRhIFVuaXZlcnNpZGFkZSBGZWRlcmFsIGRhIEJhaGlhIApvIGRpcmVpdG8gZGUgbWFudGVyIHVtYSBj77+9cGlhIGVtIHNldSByZXBvc2l077+9cmlvIGNvbSBhIGZpbmFsaWRhZGUsIHByaW1laXJhLCBkZSBwcmVzZXJ2Ye+/ve+/vW8uIApFc3NlcyB0ZXJtb3MsIG7vv71vIGV4Y2x1c2l2b3MsIG1hbnTvv71tIG9zIGRpcmVpdG9zIGRlIGF1dG9yL2NvcHlyaWdodCwgbWFzIGVudGVuZGUgbyBkb2N1bWVudG8gCmNvbW8gcGFydGUgZG8gYWNlcnZvIGludGVsZWN0dWFsIGRlc3NhIFVuaXZlcnNpZGFkZS4KCiBQYXJhIG9zIGRvY3VtZW50b3MgcHVibGljYWRvcyBjb20gcmVwYXNzZSBkZSBkaXJlaXRvcyBkZSBkaXN0cmlidWnvv73vv71vLCBlc3NlIHRlcm1vIGRlIGxpY2Vu77+9YSAKZW50ZW5kZSBxdWU6CgogTWFudGVuZG8gb3MgZGlyZWl0b3MgYXV0b3JhaXMsIHJlcGFzc2Fkb3MgYSB0ZXJjZWlyb3MsIGVtIGNhc28gZGUgcHVibGljYe+/ve+/vWVzLCBvIHJlcG9zaXTvv71yaW8KcG9kZSByZXN0cmluZ2lyIG8gYWNlc3NvIGFvIHRleHRvIGludGVncmFsLCBtYXMgbGliZXJhIGFzIGluZm9ybWHvv73vv71lcyBzb2JyZSBvIGRvY3VtZW50bwooTWV0YWRhZG9zIGVzY3JpdGl2b3MpLgoKIERlc3RhIGZvcm1hLCBhdGVuZGVuZG8gYW9zIGFuc2Vpb3MgZGVzc2EgdW5pdmVyc2lkYWRlIGVtIG1hbnRlciBzdWEgcHJvZHXvv73vv71vIGNpZW5077+9ZmljYSBjb20gCmFzIHJlc3Ryae+/ve+/vWVzIGltcG9zdGFzIHBlbG9zIGVkaXRvcmVzIGRlIHBlcmnvv71kaWNvcy4KCiBQYXJhIGFzIHB1YmxpY2Hvv73vv71lcyBzZW0gaW5pY2lhdGl2YXMgcXVlIHNlZ3VlbSBhIHBvbO+/vXRpY2EgZGUgQWNlc3NvIEFiZXJ0bywgb3MgZGVw77+9c2l0b3MgCmNvbXB1bHPvv71yaW9zIG5lc3NlIHJlcG9zaXTvv71yaW8gbWFudO+/vW0gb3MgZGlyZWl0b3MgYXV0b3JhaXMsIG1hcyBtYW5077+9bSBhY2Vzc28gaXJyZXN0cml0byAKYW8gbWV0YWRhZG9zIGUgdGV4dG8gY29tcGxldG8uIEFzc2ltLCBhIGFjZWl0Ye+/ve+/vW8gZGVzc2UgdGVybW8gbu+/vW8gbmVjZXNzaXRhIGRlIGNvbnNlbnRpbWVudG8KIHBvciBwYXJ0ZSBkZSBhdXRvcmVzL2RldGVudG9yZXMgZG9zIGRpcmVpdG9zLCBwb3IgZXN0YXJlbSBlbSBpbmljaWF0aXZhcyBkZSBhY2Vzc28gYWJlcnRvLgo=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
eu_rights_str_mv 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_str Repositório Institucional da UFBA
collection Repositório Institucional da UFBA
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