Design of Novel N-Myristoyltransferase Inhibitors of Leishmania donovani Using Four-Dimensional Quantitative Structure-Activity Relationship Analysis

Detalhes bibliográficos
Autor(a) principal: Santos-Garcia, Letícia
Data de Publicação: 2018
Outros Autores: Silva, Daniela R., Assis, Letícia C., Assis, Tamiris M. de, Gajo, Giovanna C., Fernandes, Ítalo Antônio, Ramalho, Teodorico C., Cunha, Elaine F. F. da
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Institucional da UFLA
Texto Completo: http://repositorio.ufla.br/jspui/handle/1/33365
Resumo: N-Myristoylation protein is catalyzed by N-myristoyltransferase (NMT), an essential target in Leishmania donovani, the causative agent of kala-azar. Four-dimensional quantitative structure-activity relationship (4D-QSAR) analysis was applied to a series of 77 Leishmania donovani NMT inhibitors. Then, three new compounds were proposed using QSAR models. In addition, molecular docking was performed to predict the binding affinities and interaction modes among the proposed compounds and the NMT active site. In silico absorption, distribution, metabolism and excretion (ADME) evaluation was performed and potential inhibitors demonstrated satisfactory pharmacokinetic properties.
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spelling Design of Novel N-Myristoyltransferase Inhibitors of Leishmania donovani Using Four-Dimensional Quantitative Structure-Activity Relationship AnalysisLeishmaniasisMolecular docking4D-QSARLeishmanioseAncoragem molecularN-Myristoylation protein is catalyzed by N-myristoyltransferase (NMT), an essential target in Leishmania donovani, the causative agent of kala-azar. Four-dimensional quantitative structure-activity relationship (4D-QSAR) analysis was applied to a series of 77 Leishmania donovani NMT inhibitors. Then, three new compounds were proposed using QSAR models. In addition, molecular docking was performed to predict the binding affinities and interaction modes among the proposed compounds and the NMT active site. In silico absorption, distribution, metabolism and excretion (ADME) evaluation was performed and potential inhibitors demonstrated satisfactory pharmacokinetic properties.Sociedade Brasileira de Química2019-03-29T19:15:59Z2019-03-29T19:15:59Z2018-07info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/pdfSANTOS-GARCIA, L. et al. Design of Novel N-Myristoyltransferase Inhibitors of Leishmania donovani Using Four-Dimensional Quantitative Structure-Activity Relationship Analysis. Journal of the Brazilian Chemical Society, São Paulo, v. 29, n. 7, p. 1440-1454, 2018.http://repositorio.ufla.br/jspui/handle/1/33365Journal of the Brazilian Chemical Societyreponame:Repositório Institucional da UFLAinstname:Universidade Federal de Lavras (UFLA)instacron:UFLAhttp://creativecommons.org/licenses/by/4.0/info:eu-repo/semantics/openAccessSantos-Garcia, LetíciaSilva, Daniela R.Assis, Letícia C.Assis, Tamiris M. deGajo, Giovanna C.Fernandes, Ítalo AntônioRamalho, Teodorico C.Cunha, Elaine F. F. daeng2019-03-29T19:15:59Zoai:localhost:1/33365Repositório InstitucionalPUBhttp://repositorio.ufla.br/oai/requestnivaldo@ufla.br || repositorio.biblioteca@ufla.bropendoar:2019-03-29T19:15:59Repositório Institucional da UFLA - Universidade Federal de Lavras (UFLA)false
dc.title.none.fl_str_mv Design of Novel N-Myristoyltransferase Inhibitors of Leishmania donovani Using Four-Dimensional Quantitative Structure-Activity Relationship Analysis
title Design of Novel N-Myristoyltransferase Inhibitors of Leishmania donovani Using Four-Dimensional Quantitative Structure-Activity Relationship Analysis
spellingShingle Design of Novel N-Myristoyltransferase Inhibitors of Leishmania donovani Using Four-Dimensional Quantitative Structure-Activity Relationship Analysis
Santos-Garcia, Letícia
Leishmaniasis
Molecular docking
4D-QSAR
Leishmaniose
Ancoragem molecular
title_short Design of Novel N-Myristoyltransferase Inhibitors of Leishmania donovani Using Four-Dimensional Quantitative Structure-Activity Relationship Analysis
title_full Design of Novel N-Myristoyltransferase Inhibitors of Leishmania donovani Using Four-Dimensional Quantitative Structure-Activity Relationship Analysis
title_fullStr Design of Novel N-Myristoyltransferase Inhibitors of Leishmania donovani Using Four-Dimensional Quantitative Structure-Activity Relationship Analysis
title_full_unstemmed Design of Novel N-Myristoyltransferase Inhibitors of Leishmania donovani Using Four-Dimensional Quantitative Structure-Activity Relationship Analysis
title_sort Design of Novel N-Myristoyltransferase Inhibitors of Leishmania donovani Using Four-Dimensional Quantitative Structure-Activity Relationship Analysis
author Santos-Garcia, Letícia
author_facet Santos-Garcia, Letícia
Silva, Daniela R.
Assis, Letícia C.
Assis, Tamiris M. de
Gajo, Giovanna C.
Fernandes, Ítalo Antônio
Ramalho, Teodorico C.
Cunha, Elaine F. F. da
author_role author
author2 Silva, Daniela R.
Assis, Letícia C.
Assis, Tamiris M. de
Gajo, Giovanna C.
Fernandes, Ítalo Antônio
Ramalho, Teodorico C.
Cunha, Elaine F. F. da
author2_role author
author
author
author
author
author
author
dc.contributor.author.fl_str_mv Santos-Garcia, Letícia
Silva, Daniela R.
Assis, Letícia C.
Assis, Tamiris M. de
Gajo, Giovanna C.
Fernandes, Ítalo Antônio
Ramalho, Teodorico C.
Cunha, Elaine F. F. da
dc.subject.por.fl_str_mv Leishmaniasis
Molecular docking
4D-QSAR
Leishmaniose
Ancoragem molecular
topic Leishmaniasis
Molecular docking
4D-QSAR
Leishmaniose
Ancoragem molecular
description N-Myristoylation protein is catalyzed by N-myristoyltransferase (NMT), an essential target in Leishmania donovani, the causative agent of kala-azar. Four-dimensional quantitative structure-activity relationship (4D-QSAR) analysis was applied to a series of 77 Leishmania donovani NMT inhibitors. Then, three new compounds were proposed using QSAR models. In addition, molecular docking was performed to predict the binding affinities and interaction modes among the proposed compounds and the NMT active site. In silico absorption, distribution, metabolism and excretion (ADME) evaluation was performed and potential inhibitors demonstrated satisfactory pharmacokinetic properties.
publishDate 2018
dc.date.none.fl_str_mv 2018-07
2019-03-29T19:15:59Z
2019-03-29T19:15:59Z
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 SANTOS-GARCIA, L. et al. Design of Novel N-Myristoyltransferase Inhibitors of Leishmania donovani Using Four-Dimensional Quantitative Structure-Activity Relationship Analysis. Journal of the Brazilian Chemical Society, São Paulo, v. 29, n. 7, p. 1440-1454, 2018.
http://repositorio.ufla.br/jspui/handle/1/33365
identifier_str_mv SANTOS-GARCIA, L. et al. Design of Novel N-Myristoyltransferase Inhibitors of Leishmania donovani Using Four-Dimensional Quantitative Structure-Activity Relationship Analysis. Journal of the Brazilian Chemical Society, São Paulo, v. 29, n. 7, p. 1440-1454, 2018.
url http://repositorio.ufla.br/jspui/handle/1/33365
dc.language.iso.fl_str_mv eng
language eng
dc.rights.driver.fl_str_mv http://creativecommons.org/licenses/by/4.0/
info:eu-repo/semantics/openAccess
rights_invalid_str_mv http://creativecommons.org/licenses/by/4.0/
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv Sociedade Brasileira de Química
publisher.none.fl_str_mv Sociedade Brasileira de Química
dc.source.none.fl_str_mv Journal of the Brazilian Chemical Society
reponame:Repositório Institucional da UFLA
instname:Universidade Federal de Lavras (UFLA)
instacron:UFLA
instname_str Universidade Federal de Lavras (UFLA)
instacron_str UFLA
institution UFLA
reponame_str Repositório Institucional da UFLA
collection Repositório Institucional da UFLA
repository.name.fl_str_mv Repositório Institucional da UFLA - Universidade Federal de Lavras (UFLA)
repository.mail.fl_str_mv nivaldo@ufla.br || repositorio.biblioteca@ufla.br
_version_ 1815439346847711232

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