A docking-based structural analysis of geldanamycin-derived inhibitor binding to human or Leishmania Hsp90

Detalhes bibliográficos
Autor(a) principal: Palma, Luana Carneiro
Data de Publicação: 2019
Outros Autores: Ferreira, Luiz Felipe Gomes Rebello, Petersen, Antonio Luis de Oliveira Almeida, Dias, Beatriz Rocha Simões, Menezes, Juliana Perrone Bezerra de, Moreira, Diogo Rodrigo de Magalhães, Hernandes, Marcelo Zaldini, Veras, Patrícia Sampaio Tavares
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Institucional da FIOCRUZ (ARCA)
DOI: 10.1038/s41598-019-51239-0
Texto Completo: https://arca.fiocruz.br/handle/icict/37056
Resumo: Conselho Nacional de Pesquisa e Desenvolvimento Científico (P.S.T.V. – Universal 422867/2016-0 http://www.cnpq.br) and Fundação de Amparo a Ciência e Tecnologia do Estado de Pernambuco (LFGRF – BFP-0063-4.03/17). P.S.T.V. holds a grant from CNPq for productivity in research (307832/2015-5).
id CRUZ_988c69d2cbe9d8c8d691b12d0b48cf49
oai_identifier_str oai:arca.fiocruz.br:icict/37056
network_acronym_str CRUZ
network_name_str Repositório Institucional da FIOCRUZ (ARCA)
repository_id_str 2135
spelling Palma, Luana CarneiroFerreira, Luiz Felipe Gomes RebelloPetersen, Antonio Luis de Oliveira AlmeidaDias, Beatriz Rocha SimõesMenezes, Juliana Perrone Bezerra deMoreira, Diogo Rodrigo de MagalhãesHernandes, Marcelo ZaldiniVeras, Patrícia Sampaio Tavares2019-11-14T13:31:09Z2019-11-14T13:31:09Z2019PALMA, Luana Carneiro et al. A docking-based structural analysis of geldanamycin-derived inhibitor binding to human or Leishmania Hsp90. Scientific Reports, v. 9, p. 1-9, 2019.2045-2322https://arca.fiocruz.br/handle/icict/3705610.1038/s41598-019-51239-0Conselho Nacional de Pesquisa e Desenvolvimento Científico (P.S.T.V. – Universal 422867/2016-0 http://www.cnpq.br) and Fundação de Amparo a Ciência e Tecnologia do Estado de Pernambuco (LFGRF – BFP-0063-4.03/17). P.S.T.V. holds a grant from CNPq for productivity in research (307832/2015-5).Fundação Oswaldo Cruz. Instituto Gonçalo Moniz. Laboratório de Parasita Interação e Epidemiologia do Hospedeiro. Salvador, BA, Brasil.Federal University of Pernambuco. Department of Pharmaceutical Sciences. Recife, PE, Brazil.Fundação Oswaldo Cruz. Instituto Gonçalo Moniz. Laboratório de Parasita Interação e Epidemiologia do Hospedeiro. Salvador, BA, Brasil.Fundação Oswaldo Cruz. Instituto Gonçalo Moniz. Laboratório de Parasita Interação e Epidemiologia do Hospedeiro. Salvador, BA, Brasil.Fundação Oswaldo Cruz. Instituto Gonçalo Moniz. Laboratório de Parasita Interação e Epidemiologia do Hospedeiro. Salvador, BA, Brasil.Fundação Oswaldo Cruz. Instituto Gonçalo Moniz. Laboratório de Engenharia de Tecidos e Imunofarmacologia. Salvador, BA, Brasil.Federal University of Pernambuco. Department of Pharmaceutical Sciences. Recife, PE, Brazil.Fundação Oswaldo Cruz. Instituto Gonçalo Moniz. Laboratório de Parasita Interação e Epidemiologia do Hospedeiro. Salvador, BA, Brasil.Leishmaniasis is a neglected disease that affects millions of individuals around the world. Regardless of clinical form, treatment is based primarily on the use of pentavalent antimonials. However, such treatments are prolonged and present intense side effects, which lead to patient abandonment in many cases. The search for chemotherapeutic alternatives has become a priority. Heat Shock Protein 90 (Hsp90) inhibitors have recently come under investigation due to antiparasitic activity in Plasmodium sp., Trypanosoma sp. and Leishmania sp. Some of these inhibitors, such as geldanamycin and its analogs, 17-AAG and 17-DMAG, bind directly to Hsp90, thereby inhibiting its activity. Previous studies have demonstrated that different parasite species are more susceptible to some of these inhibitors than host cells. We hypothesized that this increased susceptibility may be due to differences in binding of Hsp90 inhibitors to Leishmania protein compared to host protein. Based on the results of the in silico approach used in the present study, we propose that geldanamycin, 17-AAG and 17-DMAG present an increased tendency to bind to the N-terminal domain of Leishmania amazonensis Hsp83 in comparison to human Hsp90. This could be partially explained by differences in intermolecular interactions between each of these inhibitors and Hsp83 or Hsp90. The present findings demonstrate potential for the use of these inhibitors in the context of anti-Leishmania therapy.engNature ResearchLeishmaniaQuimioterápicosTratamentoProteínas de Choque Térmico HSP90LeishmaniaPharmaceutical PreparationsTreatmentHSP90 Heat-Shock ProteinsA docking-based structural analysis of geldanamycin-derived inhibitor binding to human or Leishmania Hsp90info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleinfo:eu-repo/semantics/openAccessreponame:Repositório Institucional da FIOCRUZ (ARCA)instname:Fundação Oswaldo Cruz (FIOCRUZ)instacron:FIOCRUZLICENSElicense.txtlicense.txttext/plain; charset=utf-82991https://arca.fiocruz.br/bitstreams/7b968a3a-926c-41c3-91ca-a8f0bfdbb9c2/download5a560609d32a3863062d77ff32785d58MD51falseAnonymousREADORIGINALPalma, L. C. A docking....pdfPalma, L. C. A docking....pdfapplication/pdf2316481https://arca.fiocruz.br/bitstreams/a37aa635-7336-4333-a830-9c999c71501c/download4b22ab5fe091a63eb03467552d28b571MD52trueAnonymousREADTEXTPalma, L. C. A docking....pdf.txtPalma, L. C. A docking....pdf.txtExtracted texttext/plain49256https://arca.fiocruz.br/bitstreams/55e40545-e12d-48fd-bd9a-7bcc539db67e/download97ca1a81ef1beea0820931f879cd0182MD55falseAnonymousREADTHUMBNAILPalma, L. C. A docking....pdf.jpgPalma, L. C. A docking....pdf.jpgGenerated Thumbnailimage/jpeg6052https://arca.fiocruz.br/bitstreams/16d963cc-5d9f-4872-ac1f-ce13f81cd5f6/downloadee54df5a070d842ea1d2b1ba71248408MD56falseAnonymousREADicict/370562025-07-30 02:02:58.411open.accessoai:arca.fiocruz.br:icict/37056https://arca.fiocruz.brRepositório InstitucionalPUBhttps://www.arca.fiocruz.br/oai/requestrepositorio.arca@fiocruz.bropendoar:21352025-07-30T05:02:58Repositório Institucional da FIOCRUZ (ARCA) - Fundação Oswaldo Cruz (FIOCRUZ)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
dc.title.none.fl_str_mv A docking-based structural analysis of geldanamycin-derived inhibitor binding to human or Leishmania Hsp90
title A docking-based structural analysis of geldanamycin-derived inhibitor binding to human or Leishmania Hsp90
spellingShingle A docking-based structural analysis of geldanamycin-derived inhibitor binding to human or Leishmania Hsp90
Palma, Luana Carneiro
Leishmania
Quimioterápicos
Tratamento
Proteínas de Choque Térmico HSP90
Leishmania
Pharmaceutical Preparations
Treatment
HSP90 Heat-Shock Proteins
title_short A docking-based structural analysis of geldanamycin-derived inhibitor binding to human or Leishmania Hsp90
title_full A docking-based structural analysis of geldanamycin-derived inhibitor binding to human or Leishmania Hsp90
title_fullStr A docking-based structural analysis of geldanamycin-derived inhibitor binding to human or Leishmania Hsp90
title_full_unstemmed A docking-based structural analysis of geldanamycin-derived inhibitor binding to human or Leishmania Hsp90
title_sort A docking-based structural analysis of geldanamycin-derived inhibitor binding to human or Leishmania Hsp90
author Palma, Luana Carneiro
author_facet Palma, Luana Carneiro
Ferreira, Luiz Felipe Gomes Rebello
Petersen, Antonio Luis de Oliveira Almeida
Dias, Beatriz Rocha Simões
Menezes, Juliana Perrone Bezerra de
Moreira, Diogo Rodrigo de Magalhães
Hernandes, Marcelo Zaldini
Veras, Patrícia Sampaio Tavares
author_role author
author2 Ferreira, Luiz Felipe Gomes Rebello
Petersen, Antonio Luis de Oliveira Almeida
Dias, Beatriz Rocha Simões
Menezes, Juliana Perrone Bezerra de
Moreira, Diogo Rodrigo de Magalhães
Hernandes, Marcelo Zaldini
Veras, Patrícia Sampaio Tavares
author2_role author
author
author
author
author
author
author
dc.contributor.author.fl_str_mv Palma, Luana Carneiro
Ferreira, Luiz Felipe Gomes Rebello
Petersen, Antonio Luis de Oliveira Almeida
Dias, Beatriz Rocha Simões
Menezes, Juliana Perrone Bezerra de
Moreira, Diogo Rodrigo de Magalhães
Hernandes, Marcelo Zaldini
Veras, Patrícia Sampaio Tavares
dc.subject.other.none.fl_str_mv Leishmania
Quimioterápicos
Tratamento
Proteínas de Choque Térmico HSP90
topic Leishmania
Quimioterápicos
Tratamento
Proteínas de Choque Térmico HSP90
Leishmania
Pharmaceutical Preparations
Treatment
HSP90 Heat-Shock Proteins
dc.subject.en.none.fl_str_mv Leishmania
Pharmaceutical Preparations
Treatment
HSP90 Heat-Shock Proteins
description Conselho Nacional de Pesquisa e Desenvolvimento Científico (P.S.T.V. – Universal 422867/2016-0 http://www.cnpq.br) and Fundação de Amparo a Ciência e Tecnologia do Estado de Pernambuco (LFGRF – BFP-0063-4.03/17). P.S.T.V. holds a grant from CNPq for productivity in research (307832/2015-5).
publishDate 2019
dc.date.accessioned.fl_str_mv 2019-11-14T13:31:09Z
dc.date.available.fl_str_mv 2019-11-14T13:31:09Z
dc.date.issued.fl_str_mv 2019
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.citation.fl_str_mv PALMA, Luana Carneiro et al. A docking-based structural analysis of geldanamycin-derived inhibitor binding to human or Leishmania Hsp90. Scientific Reports, v. 9, p. 1-9, 2019.
dc.identifier.uri.fl_str_mv https://arca.fiocruz.br/handle/icict/37056
dc.identifier.issn.none.fl_str_mv 2045-2322
dc.identifier.doi.none.fl_str_mv 10.1038/s41598-019-51239-0
identifier_str_mv PALMA, Luana Carneiro et al. A docking-based structural analysis of geldanamycin-derived inhibitor binding to human or Leishmania Hsp90. Scientific Reports, v. 9, p. 1-9, 2019.
2045-2322
10.1038/s41598-019-51239-0
url https://arca.fiocruz.br/handle/icict/37056
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.publisher.none.fl_str_mv Nature Research
publisher.none.fl_str_mv Nature Research
dc.source.none.fl_str_mv reponame:Repositório Institucional da FIOCRUZ (ARCA)
instname:Fundação Oswaldo Cruz (FIOCRUZ)
instacron:FIOCRUZ
instname_str Fundação Oswaldo Cruz (FIOCRUZ)
instacron_str FIOCRUZ
institution FIOCRUZ
reponame_str Repositório Institucional da FIOCRUZ (ARCA)
collection Repositório Institucional da FIOCRUZ (ARCA)
bitstream.url.fl_str_mv https://arca.fiocruz.br/bitstreams/7b968a3a-926c-41c3-91ca-a8f0bfdbb9c2/download
https://arca.fiocruz.br/bitstreams/a37aa635-7336-4333-a830-9c999c71501c/download
https://arca.fiocruz.br/bitstreams/55e40545-e12d-48fd-bd9a-7bcc539db67e/download
https://arca.fiocruz.br/bitstreams/16d963cc-5d9f-4872-ac1f-ce13f81cd5f6/download
bitstream.checksum.fl_str_mv 5a560609d32a3863062d77ff32785d58
4b22ab5fe091a63eb03467552d28b571
97ca1a81ef1beea0820931f879cd0182
ee54df5a070d842ea1d2b1ba71248408
bitstream.checksumAlgorithm.fl_str_mv MD5
MD5
MD5
MD5
repository.name.fl_str_mv Repositório Institucional da FIOCRUZ (ARCA) - Fundação Oswaldo Cruz (FIOCRUZ)
repository.mail.fl_str_mv repositorio.arca@fiocruz.br
_version_ 1839716422123520000

Registros relacionados