In vitro and in silico assessment of new beta amino ketones with antiplasmodial activity

Bibliographic Details
Main Author: Krombauer, Gabriela Camila
Publication Date: 2022
Other Authors: Guedes, Karla de Sena, Banfi, Felipe Fingir, Nunes, Renata Rachide, Fonseca, Amanda Luisa da, Siqueira Filho, Ezequias Pessoa de, Bellei, Jéssica Côrrea Bezerra, Scopel, Kézia Katiani Gorza, Varotti, Fernando de Pilla, Sanchez, Bruno Antônio Marinho
Format: Article
Language: eng
Source: Repositório Institucional da FIOCRUZ (ARCA)
Download full: https://www.arca.fiocruz.br/handle/icict/56321
Summary: Universidade Federal de Mato Grosso. Núcleo de Pesquisa e Apoio Didático em Saúde. Laboratório de Imunopatologia e Doenças Tropicais. Sinop, MT, Brasil.
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spelling Krombauer, Gabriela CamilaGuedes, Karla de SenaBanfi, Felipe FingirNunes, Renata RachideFonseca, Amanda Luisa daSiqueira Filho, Ezequias Pessoa deBellei, Jéssica Côrrea BezerraScopel, Kézia Katiani GorzaVarotti, Fernando de PillaSanchez, Bruno Antônio Marinho2023-01-04T18:08:27Z2023-01-04T18:08:27Z2022KROMBAUER, Gabriela Camila et al. In vitro and in silico assessment of new beta amino ketones with antiplasmodial activity. Rev Soc Bras Med Trop., v. 55, e0590,2022. doi: 10.1590/0037-8682-0590-2022.0037-8682https://www.arca.fiocruz.br/handle/icict/56321engSociedade Brasileira de Medicina TropicalIn vitro and in silico assessment of new beta amino ketones with antiplasmodial activityinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleUniversidade Federal de Mato Grosso. Núcleo de Pesquisa e Apoio Didático em Saúde. Laboratório de Imunopatologia e Doenças Tropicais. Sinop, MT, Brasil.Universidade Federal de Mato Grosso. Núcleo de Pesquisa e Apoio Didático em Saúde. Laboratório de Imunopatologia e Doenças Tropicais. Sinop, MT, Brasil.Universidade Federal de Mato Grosso. Núcleo de Pesquisa e Apoio Didático em Saúde. Laboratório de Imunopatologia e Doenças Tropicais. Sinop, MT, Brasil.Universidade Federal de São João Del Rei. Núcleo de Pesquisa em Química Biológica. Divinópolis, MG, Brasil.Universidade Federal de São João Del Rei. Núcleo de Pesquisa em Química Biológica. Divinópolis, MG, Brasil.Fundação Oswaldo Cruz. Instituto René Rachou. Laboratório de Química. Belo Horizonte, MG, Brasil.Universidade Federal de Juiz de Fora. Centro de Pesquisas em Parasitologia. Departamento de Parasitologia, Microbiologia e Imunologia. Juiz de Fora, MG, Brasil.Universidade Federal de Juiz de Fora. Centro de Pesquisas em Parasitologia. Departamento de Parasitologia, Microbiologia e Imunologia. Juiz de Fora, MG, Brasil.Universidade Federal de São João Del Rei. Núcleo de Pesquisa em Química Biológica. Divinópolis, MG, Brasil.Universidade Federal de Mato Grosso. Núcleo de Pesquisa e Apoio Didático em Saúde. Laboratório de Imunopatologia e Doenças Tropicais. Sinop, MT, Brasil.Background: Based on the current need for new drugs against malaria, our study evaluated eight beta amino ketones in silico and in vitro for potential antimalarial activity. Methods: Using the Brazilian Malaria Molecular Targets (BraMMT) and OCTOPUS® software programs, the pattern of interactions of beta-amino ketones was described against different proteins of P. falciparum and screened to evaluate their physicochemical properties. The in vitro antiplasmodial activities of the compounds were evaluated using a SYBR Green-based assay. In parallel, in vitro cytotoxic data were obtained using the MTT assay. Results: Among the eight compounds, compound 1 was the most active and selective against P. falciparum (IC50 = 0.98 µM; SI > 60). Six targets were identified in BraMMT that interact with compounds exhibiting a stronger binding energy than the crystallographic ligand: P. falciparum triophosphate phosphoglycolate complex (1LYX), P. falciparum reductase (2OK8), PfPK7 (2PML), P. falciparum glutaredoxin (4N0Z), PfATP6, and PfHT. Conclusions: The physicochemical properties of compound 1 were compatible with the set of criteria established by the Lipinski rule and demonstrated its potential as a drug prototype for antiplasmodial activity.info:eu-repo/semantics/openAccessreponame:Repositório Institucional da FIOCRUZ (ARCA)instname:Fundação Oswaldo Cruz (FIOCRUZ)instacron:FIOCRUZLICENSElicense.txtlicense.txttext/plain; charset=utf-82991https://www.arca.fiocruz.br/bitstream/icict/56321/1/license.txt5a560609d32a3863062d77ff32785d58MD51ORIGINALIn vitro and in silico assessment of new beta amino ketones.pdfIn vitro and in silico assessment of new beta amino ketones.pdfapplication/pdf6528927https://www.arca.fiocruz.br/bitstream/icict/56321/2/In%20vitro%20and%20in%20silico%20assessment%20of%20new%20beta%20amino%20ketones.pdf8e880be15b28f1bdb0858fb4eabf481cMD52icict/563212023-01-04 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dc.title.en_US.fl_str_mv In vitro and in silico assessment of new beta amino ketones with antiplasmodial activity
title In vitro and in silico assessment of new beta amino ketones with antiplasmodial activity
spellingShingle In vitro and in silico assessment of new beta amino ketones with antiplasmodial activity
Krombauer, Gabriela Camila
title_short In vitro and in silico assessment of new beta amino ketones with antiplasmodial activity
title_full In vitro and in silico assessment of new beta amino ketones with antiplasmodial activity
title_fullStr In vitro and in silico assessment of new beta amino ketones with antiplasmodial activity
title_full_unstemmed In vitro and in silico assessment of new beta amino ketones with antiplasmodial activity
title_sort In vitro and in silico assessment of new beta amino ketones with antiplasmodial activity
author Krombauer, Gabriela Camila
author_facet Krombauer, Gabriela Camila
Guedes, Karla de Sena
Banfi, Felipe Fingir
Nunes, Renata Rachide
Fonseca, Amanda Luisa da
Siqueira Filho, Ezequias Pessoa de
Bellei, Jéssica Côrrea Bezerra
Scopel, Kézia Katiani Gorza
Varotti, Fernando de Pilla
Sanchez, Bruno Antônio Marinho
author_role author
author2 Guedes, Karla de Sena
Banfi, Felipe Fingir
Nunes, Renata Rachide
Fonseca, Amanda Luisa da
Siqueira Filho, Ezequias Pessoa de
Bellei, Jéssica Côrrea Bezerra
Scopel, Kézia Katiani Gorza
Varotti, Fernando de Pilla
Sanchez, Bruno Antônio Marinho
author2_role author
author
author
author
author
author
author
author
author
dc.contributor.author.fl_str_mv Krombauer, Gabriela Camila
Guedes, Karla de Sena
Banfi, Felipe Fingir
Nunes, Renata Rachide
Fonseca, Amanda Luisa da
Siqueira Filho, Ezequias Pessoa de
Bellei, Jéssica Côrrea Bezerra
Scopel, Kézia Katiani Gorza
Varotti, Fernando de Pilla
Sanchez, Bruno Antônio Marinho
description Universidade Federal de Mato Grosso. Núcleo de Pesquisa e Apoio Didático em Saúde. Laboratório de Imunopatologia e Doenças Tropicais. Sinop, MT, Brasil.
publishDate 2022
dc.date.issued.fl_str_mv 2022
dc.date.accessioned.fl_str_mv 2023-01-04T18:08:27Z
dc.date.available.fl_str_mv 2023-01-04T18:08:27Z
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.citation.fl_str_mv KROMBAUER, Gabriela Camila et al. In vitro and in silico assessment of new beta amino ketones with antiplasmodial activity. Rev Soc Bras Med Trop., v. 55, e0590,2022. doi: 10.1590/0037-8682-0590-2022.
dc.identifier.uri.fl_str_mv https://www.arca.fiocruz.br/handle/icict/56321
dc.identifier.issn.en_US.fl_str_mv 0037-8682
identifier_str_mv KROMBAUER, Gabriela Camila et al. In vitro and in silico assessment of new beta amino ketones with antiplasmodial activity. Rev Soc Bras Med Trop., v. 55, e0590,2022. doi: 10.1590/0037-8682-0590-2022.
0037-8682
url https://www.arca.fiocruz.br/handle/icict/56321
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 Sociedade Brasileira de Medicina Tropical
publisher.none.fl_str_mv Sociedade Brasileira de Medicina Tropical
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://www.arca.fiocruz.br/bitstream/icict/56321/1/license.txt
https://www.arca.fiocruz.br/bitstream/icict/56321/2/In%20vitro%20and%20in%20silico%20assessment%20of%20new%20beta%20amino%20ketones.pdf
bitstream.checksum.fl_str_mv 5a560609d32a3863062d77ff32785d58
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repository.name.fl_str_mv Repositório Institucional da FIOCRUZ (ARCA) - Fundação Oswaldo Cruz (FIOCRUZ)
repository.mail.fl_str_mv repositorio.arca@fiocruz.br
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