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Registro Completo |
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Biblioteca(s): |
Embrapa Meio Ambiente. |
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Data corrente: |
17/08/2021 |
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Data da última atualização: |
17/08/2021 |
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Tipo da produção científica: |
Artigo em Periódico Indexado |
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Autoria: |
COSTA, M. C. A.; FERREIRA, M. M. C.; TEIXEIRA, R. R.; SOUZA, A. P. M de; AGUIAR, A. R. de; SILVA, D. R. da; JONSSON, C. M.; QUEIROZ, S. C. do N. de. |
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Afiliação: |
MARIA CRSITINA ANDREAZZA COSTA, IQ-UNICAMP; MARCIA MIGUEL CASTRO FERREIRA, IQ-UNICAMP; ROBSON R TEIXEIRA, UFV; ANA PAULA MARTINS DE SOUZA, UFV; ALEX RAMOS DE AGUIAR, UFV; D R DA SILVA, ESAMC; CLAUDIO MARTIN JONSSON, CNPMA; SONIA CLAUDIA DO N DE QUEIROZ, CNPMA. |
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Título: |
Synthesis, biological activity, and four-dimensional quantitative structure-activity analysis of 2-arylidene indan-1,3-dione derivatives tested against Daphnia magna. |
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Ano de publicação: |
2021 |
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Fonte/Imprenta: |
SAR and QSAR in Environmental Research, v. 32, n. 2, p. 133-150, 2021. |
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ISSN: |
1062-936X |
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DOI: |
https://doi.org/10.1080/1062936X.2020.1866070 |
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Idioma: |
Inglês |
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Conteúdo: |
Abstract: A series of 18 2-arylidene indan-1,3-dione derivatives was synthesized and tested against Daphnia magna to assess the environmental toxicity of these compounds. Aiming to investigate the toxicity mechanism for this series of compounds, a four-dimensional quantitative structure-activity analysis (4D-QSAR) was performed through the partial least square regression (PLS). The best PLS model was built with two factors and the selected field descriptors, of Coulomb (C) and Lennard-Jones (L) nature, describing 77.43% of variance and presenting the following statistics: r 2 = 0.89; SEC = 0.30; Q 2 = 0.81; SEV = 0.36. According to the literature, the bioactivity of alfa,beta-unsaturated ketones, a functionality present in the series of compounds under investigation, is related to the conjugated double bond with the carbonyl group. The presence of a positive Coulomb descriptor nearby the carbonyl moieties, obtained as a result of the regression model, indicates that these polar groups are also related to the toxicity on D. magna. From the PLS regression model, the toxicity EC50-48 h values increases with the positive Coulomb descriptor and diminishes with the negative Lennard-Jones descriptors. It could be concluded that the presence of small polar groups in the aromatic ring of the arylidene moiety tends to increase the toxicity, while bulkier apolar substituents lead to a decrease of the toxicity. |
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Palavras-Chave: |
2-arylidene-1 3-dione; 4D-QSAR; Indan-1 3-dione; PLS. |
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Thesagro: |
Composto Químico; Impacto Ambiental. |
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Thesaurus Nal: |
Daphnia magna; Ecotoxicology; Environmental impact; Indans; Ketones; molecular dynamics; Toxicity. |
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Categoria do assunto: |
W Química e Física |
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Marc: |
LEADER 02623naa a2200385 a 4500
001 2133660
005 2021-08-17
008 2021 bl uuuu u00u1 u #d
022 $a1062-936X
024 7 $ahttps://doi.org/10.1080/1062936X.2020.1866070$2DOI
100 1 $aCOSTA, M. C. A.
245 $aSynthesis, biological activity, and four-dimensional quantitative structure-activity analysis of 2-arylidene indan-1,3-dione derivatives tested against Daphnia magna.$h[electronic resource]
260 $c2021
520 $aAbstract: A series of 18 2-arylidene indan-1,3-dione derivatives was synthesized and tested against Daphnia magna to assess the environmental toxicity of these compounds. Aiming to investigate the toxicity mechanism for this series of compounds, a four-dimensional quantitative structure-activity analysis (4D-QSAR) was performed through the partial least square regression (PLS). The best PLS model was built with two factors and the selected field descriptors, of Coulomb (C) and Lennard-Jones (L) nature, describing 77.43% of variance and presenting the following statistics: r 2 = 0.89; SEC = 0.30; Q 2 = 0.81; SEV = 0.36. According to the literature, the bioactivity of alfa,beta-unsaturated ketones, a functionality present in the series of compounds under investigation, is related to the conjugated double bond with the carbonyl group. The presence of a positive Coulomb descriptor nearby the carbonyl moieties, obtained as a result of the regression model, indicates that these polar groups are also related to the toxicity on D. magna. From the PLS regression model, the toxicity EC50-48 h values increases with the positive Coulomb descriptor and diminishes with the negative Lennard-Jones descriptors. It could be concluded that the presence of small polar groups in the aromatic ring of the arylidene moiety tends to increase the toxicity, while bulkier apolar substituents lead to a decrease of the toxicity.
650 $aDaphnia magna
650 $aEcotoxicology
650 $aEnvironmental impact
650 $aIndans
650 $aKetones
650 $amolecular dynamics
650 $aToxicity
650 $aComposto Químico
650 $aImpacto Ambiental
653 $a2-arylidene-1 3-dione
653 $a4D-QSAR
653 $aIndan-1 3-dione
653 $aPLS
700 1 $aFERREIRA, M. M. C.
700 1 $aTEIXEIRA, R. R.
700 1 $aSOUZA, A. P. M de
700 1 $aAGUIAR, A. R. de
700 1 $aSILVA, D. R. da
700 1 $aJONSSON, C. M.
700 1 $aQUEIROZ, S. C. do N. de
773 $tSAR and QSAR in Environmental Research$gv. 32, n. 2, p. 133-150, 2021.
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Registro original: |
Embrapa Meio Ambiente (CNPMA) |
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| Registros recuperados : 3 | |
| 1. |  | VERARDO, L. L.; SILVA, F. F.; VARONA, L.; RESENDE, M. D. V. de; BASTIAANSEN, J. W. M.; LOPES, P. S.; GUIMARÃES, S. E. F. Bayesian GWAS and network analysis revealed new candidate genes for number of teats in pigs. Journal of Applied Genetics, v. 56, n. 1, p. 123-132, Feb. 2015.| Tipo: Artigo em Periódico Indexado | Circulação/Nível: A - 2 |
| Biblioteca(s): Embrapa Florestas. |
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| 2. | | DUARTE, D. A. S.; FORTES, M. R. S.; DUARTE, M. de S.; GUIMARÃES, S. E. F.; VERARDO, L. L.; VERONEZE, R.; RIBEIRO, A. M. F.; LOPES, P. S.; RESENDE, M. D. V. de; SILVA, F. F. e. Genome-wide association studies, meta-analyses and derived gene network for meat quality and carcass traits in pigs. Animal Production Science, v. 58, n. 6, p. 1100-1008, May 2018.| Tipo: Artigo em Periódico Indexado | Circulação/Nível: A - 2 |
| Biblioteca(s): Embrapa Florestas. |
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| 3. | | TEIXEIRA, F. R. F.; NASCIMENTO, M.; NASCIMENTO, A. C. C.; SILVA, F. F. e; CRUZ, C. D.; AZEVEDO, C. F.; PAIXÃO, D. M.; BARROSO, L. M. A.; VERARDO, L. L.; RESENDE, M. D. V. de; GUIMARÃES, S. E. F.; LOPES, P. S. Factor analysis applied to genome prediction for high-dimensional phenotypes in pigs. Genetics and Molecular Research, v. 15, n. 2, 2016. 10 p.| Tipo: Artigo em Periódico Indexado | Circulação/Nível: A - 1 |
| Biblioteca(s): Embrapa Florestas. |
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| Registros recuperados : 3 | |
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| Nenhum registro encontrado para a expressão de busca informada. |
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