Theoretical studies applied to the evaluation of the DFPase bioremediation potential against chemical warfare agents intoxication
Autor(a) principal: | |
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Data de Publicação: | 2018 |
Outros Autores: | , , , , , , , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Institucional da UFLA |
Texto Completo: | http://repositorio.ufla.br/jspui/handle/1/33371 |
Resumo: | Organophosphorus compounds (OP) are part of a group of compounds that may be hazardous to health. They are called neurotoxic agents because of their action on the nervous system, inhibiting the acetylcholinesterase (AChE) enzyme and resulting in a cholinergic crisis. Their high toxicity and rapid action lead to irreversible damage to the nervous system, drawing attention to developing new treatment methods. The diisopropyl fluorophosphatase (DFPase) enzyme has been considered as a potent biocatalyst for the hydrolysis of toxic OP and has potential for bioremediation of this kind of intoxication. In order to investigate the degradation process of the nerve agents Tabun, Cyclosarin and Soman through the wild-type DFPase, and taking into account their stereochemistry, theoretical studies were carried out. The intermolecular interaction energy and other parameters obtained from the molecular docking calculations were used to construct a data matrix, which were posteriorly treated by statistical analyzes of chemometrics, using the PCA (Principal Components Analysis) multivariate analysis. The analyzed parameters seem to be quite important for the reaction mechanisms simulation (QM/MM). Our findings showed that the wild-type DFPase enzyme is stereoselective in hydrolysis, showing promising results for the catalytic degradation of the neurotoxic agents under study, with the degradation mechanism performed through two proposed pathways. |
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Theoretical studies applied to the evaluation of the DFPase bioremediation potential against chemical warfare agents intoxicationOrganophosphorus compoundsDiisopropyl fluorophosphataseCyclosarinMolecular dockingPrincipal components analysisCompostos organofosforadosFluorofosfatase de diisopropiloCiclosarinaDocagem molecularAnálise de componentes principaisOrganophosphorus compounds (OP) are part of a group of compounds that may be hazardous to health. They are called neurotoxic agents because of their action on the nervous system, inhibiting the acetylcholinesterase (AChE) enzyme and resulting in a cholinergic crisis. Their high toxicity and rapid action lead to irreversible damage to the nervous system, drawing attention to developing new treatment methods. The diisopropyl fluorophosphatase (DFPase) enzyme has been considered as a potent biocatalyst for the hydrolysis of toxic OP and has potential for bioremediation of this kind of intoxication. In order to investigate the degradation process of the nerve agents Tabun, Cyclosarin and Soman through the wild-type DFPase, and taking into account their stereochemistry, theoretical studies were carried out. The intermolecular interaction energy and other parameters obtained from the molecular docking calculations were used to construct a data matrix, which were posteriorly treated by statistical analyzes of chemometrics, using the PCA (Principal Components Analysis) multivariate analysis. The analyzed parameters seem to be quite important for the reaction mechanisms simulation (QM/MM). Our findings showed that the wild-type DFPase enzyme is stereoselective in hydrolysis, showing promising results for the catalytic degradation of the neurotoxic agents under study, with the degradation mechanism performed through two proposed pathways.MDPI2019-04-01T11:33:14Z2019-04-01T11:33:14Z2018info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/pdfSOARES, F. V. et al. Theoretical studies applied to the evaluation of the DFPase bioremediation potential against chemical warfare agents intoxication. International Journal of Molecular Sciences, [S. l.], v. 19, n. 4, p. 1-18, 2018. DOI: https://doi.org/10.3390/ijms19041257.http://repositorio.ufla.br/jspui/handle/1/33371International Journal of Molecular Sciencesreponame:Repositório Institucional da UFLAinstname:Universidade Federal de Lavras (UFLA)instacron:UFLAhttp://creativecommons.org/licenses/by/4.0/info:eu-repo/semantics/openAccessSoares, Flávia V.Castro, Alexandre A. dePereira, Ander F.Leal, Daniel H. S.Mancini, Daiana T.Krejcar, OndrejRamalho, Teodorico C.Cunha, Elaine F. F. daKuca, Kamileng2019-04-01T11:33:14Zoai:localhost:1/33371Repositório InstitucionalPUBhttp://repositorio.ufla.br/oai/requestnivaldo@ufla.br || repositorio.biblioteca@ufla.bropendoar:2019-04-01T11:33:14Repositório Institucional da UFLA - Universidade Federal de Lavras (UFLA)false |
dc.title.none.fl_str_mv |
Theoretical studies applied to the evaluation of the DFPase bioremediation potential against chemical warfare agents intoxication |
title |
Theoretical studies applied to the evaluation of the DFPase bioremediation potential against chemical warfare agents intoxication |
spellingShingle |
Theoretical studies applied to the evaluation of the DFPase bioremediation potential against chemical warfare agents intoxication Soares, Flávia V. Organophosphorus compounds Diisopropyl fluorophosphatase Cyclosarin Molecular docking Principal components analysis Compostos organofosforados Fluorofosfatase de diisopropilo Ciclosarina Docagem molecular Análise de componentes principais |
title_short |
Theoretical studies applied to the evaluation of the DFPase bioremediation potential against chemical warfare agents intoxication |
title_full |
Theoretical studies applied to the evaluation of the DFPase bioremediation potential against chemical warfare agents intoxication |
title_fullStr |
Theoretical studies applied to the evaluation of the DFPase bioremediation potential against chemical warfare agents intoxication |
title_full_unstemmed |
Theoretical studies applied to the evaluation of the DFPase bioremediation potential against chemical warfare agents intoxication |
title_sort |
Theoretical studies applied to the evaluation of the DFPase bioremediation potential against chemical warfare agents intoxication |
author |
Soares, Flávia V. |
author_facet |
Soares, Flávia V. Castro, Alexandre A. de Pereira, Ander F. Leal, Daniel H. S. Mancini, Daiana T. Krejcar, Ondrej Ramalho, Teodorico C. Cunha, Elaine F. F. da Kuca, Kamil |
author_role |
author |
author2 |
Castro, Alexandre A. de Pereira, Ander F. Leal, Daniel H. S. Mancini, Daiana T. Krejcar, Ondrej Ramalho, Teodorico C. Cunha, Elaine F. F. da Kuca, Kamil |
author2_role |
author author author author author author author author |
dc.contributor.author.fl_str_mv |
Soares, Flávia V. Castro, Alexandre A. de Pereira, Ander F. Leal, Daniel H. S. Mancini, Daiana T. Krejcar, Ondrej Ramalho, Teodorico C. Cunha, Elaine F. F. da Kuca, Kamil |
dc.subject.por.fl_str_mv |
Organophosphorus compounds Diisopropyl fluorophosphatase Cyclosarin Molecular docking Principal components analysis Compostos organofosforados Fluorofosfatase de diisopropilo Ciclosarina Docagem molecular Análise de componentes principais |
topic |
Organophosphorus compounds Diisopropyl fluorophosphatase Cyclosarin Molecular docking Principal components analysis Compostos organofosforados Fluorofosfatase de diisopropilo Ciclosarina Docagem molecular Análise de componentes principais |
description |
Organophosphorus compounds (OP) are part of a group of compounds that may be hazardous to health. They are called neurotoxic agents because of their action on the nervous system, inhibiting the acetylcholinesterase (AChE) enzyme and resulting in a cholinergic crisis. Their high toxicity and rapid action lead to irreversible damage to the nervous system, drawing attention to developing new treatment methods. The diisopropyl fluorophosphatase (DFPase) enzyme has been considered as a potent biocatalyst for the hydrolysis of toxic OP and has potential for bioremediation of this kind of intoxication. In order to investigate the degradation process of the nerve agents Tabun, Cyclosarin and Soman through the wild-type DFPase, and taking into account their stereochemistry, theoretical studies were carried out. The intermolecular interaction energy and other parameters obtained from the molecular docking calculations were used to construct a data matrix, which were posteriorly treated by statistical analyzes of chemometrics, using the PCA (Principal Components Analysis) multivariate analysis. The analyzed parameters seem to be quite important for the reaction mechanisms simulation (QM/MM). Our findings showed that the wild-type DFPase enzyme is stereoselective in hydrolysis, showing promising results for the catalytic degradation of the neurotoxic agents under study, with the degradation mechanism performed through two proposed pathways. |
publishDate |
2018 |
dc.date.none.fl_str_mv |
2018 2019-04-01T11:33:14Z 2019-04-01T11:33:14Z |
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 |
SOARES, F. V. et al. Theoretical studies applied to the evaluation of the DFPase bioremediation potential against chemical warfare agents intoxication. International Journal of Molecular Sciences, [S. l.], v. 19, n. 4, p. 1-18, 2018. DOI: https://doi.org/10.3390/ijms19041257. http://repositorio.ufla.br/jspui/handle/1/33371 |
identifier_str_mv |
SOARES, F. V. et al. Theoretical studies applied to the evaluation of the DFPase bioremediation potential against chemical warfare agents intoxication. International Journal of Molecular Sciences, [S. l.], v. 19, n. 4, p. 1-18, 2018. DOI: https://doi.org/10.3390/ijms19041257. |
url |
http://repositorio.ufla.br/jspui/handle/1/33371 |
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 |
MDPI |
publisher.none.fl_str_mv |
MDPI |
dc.source.none.fl_str_mv |
International Journal of Molecular Sciences 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_ |
1807835197074309120 |