In silico (Eco)toxicology and molecular docking of halogenated and oxygenated rotenoid derivatives

Detalhes bibliográficos
Autor(a) principal: Sousa, Damião Sampaio de
Data de Publicação: 2023
Outros Autores: Belarmino, Anthony Barbosa, Oliveira, Victor Moreira de, Mendes, Francisco Rogênio da Silva, Marinho, Emmanuel Silva, Marinho, Gabrielle Silva
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Revista de Engenharia Química e Química
Texto Completo: https://periodicos.ufv.br/jcec/article/view/16863
Resumo: The rotenoids are compounds widely disseminated in the agro-industrial and chemical-pharmacological sectors due to their structural constitution and versatility in biological activities, however, these present toxic activity for fish. Thus, the objective of this study is an in silico (eco)toxicological investigation of synthetic halogenated and oxygenated rotenoids with the use of aquatic bioindicators and molecular docking aiming to understand the biochemical behavior and environmental dynamics of these compounds. Therefore, it is inferred that the synthetic rotenoids denoted toxicological response at the chronic level made possible through physicochemical data and correlations between environmental dynamics, notwithstanding, the molecular coupling data corroborated with ecotoxicological assay enabling the rotenoids present bio-concentrative tendencies along the trophic chain causing deleterious effects in more developed organisms. Thus, the study is at an initial level, which enables new approaches in vitro and in vivo models for improvement and development of this study.
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spelling In silico (Eco)toxicology and molecular docking of halogenated and oxygenated rotenoid derivativesIn silico (Eco)toxicology and molecular docking of halogenated and oxygenated rotenoid derivativesEcotoxicology. Rotenoids. Molecular docking. In silico.Ecotoxicology. Rotenoids. Molecular docking. In silico.The rotenoids are compounds widely disseminated in the agro-industrial and chemical-pharmacological sectors due to their structural constitution and versatility in biological activities, however, these present toxic activity for fish. Thus, the objective of this study is an in silico (eco)toxicological investigation of synthetic halogenated and oxygenated rotenoids with the use of aquatic bioindicators and molecular docking aiming to understand the biochemical behavior and environmental dynamics of these compounds. Therefore, it is inferred that the synthetic rotenoids denoted toxicological response at the chronic level made possible through physicochemical data and correlations between environmental dynamics, notwithstanding, the molecular coupling data corroborated with ecotoxicological assay enabling the rotenoids present bio-concentrative tendencies along the trophic chain causing deleterious effects in more developed organisms. Thus, the study is at an initial level, which enables new approaches in vitro and in vivo models for improvement and development of this study.The rotenoids are compounds widely disseminated in the agro-industrial and chemical-pharmacological sectors due to their structural constitution and versatility in biological activities, however, these present toxic activity for fish. Thus, the objective of this study is an in silico (eco)toxicological investigation of synthetic halogenated and oxygenated rotenoids with the use of aquatic bioindicators and molecular docking aiming to understand the biochemical behavior and environmental dynamics of these compounds. Therefore, it is inferred that the synthetic rotenoids denoted toxicological response at the chronic level made possible through physicochemical data and correlations between environmental dynamics, notwithstanding, the molecular coupling data corroborated with ecotoxicological assay enabling the rotenoids present bio-concentrative tendencies along the trophic chain causing deleterious effects in more developed organisms. Thus, the study is at an initial level, which enables new approaches in vitro and in vivo models for improvement and development of this study.Universidade Federal de Viçosa - UFV2023-12-30info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionapplication/pdfhttps://periodicos.ufv.br/jcec/article/view/1686310.18540/jcecvl9iss10pp16863The Journal of Engineering and Exact Sciences; Vol. 9 No. 10 (2023); 16863The Journal of Engineering and Exact Sciences; Vol. 9 Núm. 10 (2023); 16863The Journal of Engineering and Exact Sciences; v. 9 n. 10 (2023); 168632527-1075reponame:Revista de Engenharia Química e Químicainstname:Universidade Federal de Viçosa (UFV)instacron:UFVenghttps://periodicos.ufv.br/jcec/article/view/16863/9393Copyright (c) 2023 The Journal of Engineering and Exact Scienceshttps://creativecommons.org/licenses/by/4.0info:eu-repo/semantics/openAccessSousa, Damião Sampaio deBelarmino, Anthony BarbosaOliveira, Victor Moreira deMendes, Francisco Rogênio da SilvaMarinho, Emmanuel SilvaMarinho, Gabrielle Silva2024-03-26T17:18:00Zoai:ojs.periodicos.ufv.br:article/16863Revistahttp://www.seer.ufv.br/seer/rbeq2/index.php/req2/indexONGhttps://periodicos.ufv.br/jcec/oaijcec.journal@ufv.br||req2@ufv.br2446-94162446-9416opendoar:2024-03-26T17:18Revista de Engenharia Química e Química - Universidade Federal de Viçosa (UFV)false
dc.title.none.fl_str_mv In silico (Eco)toxicology and molecular docking of halogenated and oxygenated rotenoid derivatives
In silico (Eco)toxicology and molecular docking of halogenated and oxygenated rotenoid derivatives
title In silico (Eco)toxicology and molecular docking of halogenated and oxygenated rotenoid derivatives
spellingShingle In silico (Eco)toxicology and molecular docking of halogenated and oxygenated rotenoid derivatives
Sousa, Damião Sampaio de
Ecotoxicology. Rotenoids. Molecular docking. In silico.
Ecotoxicology. Rotenoids. Molecular docking. In silico.
title_short In silico (Eco)toxicology and molecular docking of halogenated and oxygenated rotenoid derivatives
title_full In silico (Eco)toxicology and molecular docking of halogenated and oxygenated rotenoid derivatives
title_fullStr In silico (Eco)toxicology and molecular docking of halogenated and oxygenated rotenoid derivatives
title_full_unstemmed In silico (Eco)toxicology and molecular docking of halogenated and oxygenated rotenoid derivatives
title_sort In silico (Eco)toxicology and molecular docking of halogenated and oxygenated rotenoid derivatives
author Sousa, Damião Sampaio de
author_facet Sousa, Damião Sampaio de
Belarmino, Anthony Barbosa
Oliveira, Victor Moreira de
Mendes, Francisco Rogênio da Silva
Marinho, Emmanuel Silva
Marinho, Gabrielle Silva
author_role author
author2 Belarmino, Anthony Barbosa
Oliveira, Victor Moreira de
Mendes, Francisco Rogênio da Silva
Marinho, Emmanuel Silva
Marinho, Gabrielle Silva
author2_role author
author
author
author
author
dc.contributor.author.fl_str_mv Sousa, Damião Sampaio de
Belarmino, Anthony Barbosa
Oliveira, Victor Moreira de
Mendes, Francisco Rogênio da Silva
Marinho, Emmanuel Silva
Marinho, Gabrielle Silva
dc.subject.por.fl_str_mv Ecotoxicology. Rotenoids. Molecular docking. In silico.
Ecotoxicology. Rotenoids. Molecular docking. In silico.
topic Ecotoxicology. Rotenoids. Molecular docking. In silico.
Ecotoxicology. Rotenoids. Molecular docking. In silico.
description The rotenoids are compounds widely disseminated in the agro-industrial and chemical-pharmacological sectors due to their structural constitution and versatility in biological activities, however, these present toxic activity for fish. Thus, the objective of this study is an in silico (eco)toxicological investigation of synthetic halogenated and oxygenated rotenoids with the use of aquatic bioindicators and molecular docking aiming to understand the biochemical behavior and environmental dynamics of these compounds. Therefore, it is inferred that the synthetic rotenoids denoted toxicological response at the chronic level made possible through physicochemical data and correlations between environmental dynamics, notwithstanding, the molecular coupling data corroborated with ecotoxicological assay enabling the rotenoids present bio-concentrative tendencies along the trophic chain causing deleterious effects in more developed organisms. Thus, the study is at an initial level, which enables new approaches in vitro and in vivo models for improvement and development of this study.
publishDate 2023
dc.date.none.fl_str_mv 2023-12-30
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv https://periodicos.ufv.br/jcec/article/view/16863
10.18540/jcecvl9iss10pp16863
url https://periodicos.ufv.br/jcec/article/view/16863
identifier_str_mv 10.18540/jcecvl9iss10pp16863
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv https://periodicos.ufv.br/jcec/article/view/16863/9393
dc.rights.driver.fl_str_mv Copyright (c) 2023 The Journal of Engineering and Exact Sciences
https://creativecommons.org/licenses/by/4.0
info:eu-repo/semantics/openAccess
rights_invalid_str_mv Copyright (c) 2023 The Journal of Engineering and Exact Sciences
https://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 Universidade Federal de Viçosa - UFV
publisher.none.fl_str_mv Universidade Federal de Viçosa - UFV
dc.source.none.fl_str_mv The Journal of Engineering and Exact Sciences; Vol. 9 No. 10 (2023); 16863
The Journal of Engineering and Exact Sciences; Vol. 9 Núm. 10 (2023); 16863
The Journal of Engineering and Exact Sciences; v. 9 n. 10 (2023); 16863
2527-1075
reponame:Revista de Engenharia Química e Química
instname:Universidade Federal de Viçosa (UFV)
instacron:UFV
instname_str Universidade Federal de Viçosa (UFV)
instacron_str UFV
institution UFV
reponame_str Revista de Engenharia Química e Química
collection Revista de Engenharia Química e Química
repository.name.fl_str_mv Revista de Engenharia Química e Química - Universidade Federal de Viçosa (UFV)
repository.mail.fl_str_mv jcec.journal@ufv.br||req2@ufv.br
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