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 | Acesso ao texto completo restrito à biblioteca da Embrapa Amazônia Oriental. Para informações adicionais entre em contato com cpatu.biblioteca@embrapa.br. |
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Registro Completo |
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Biblioteca(s): |
Embrapa Amazônia Oriental. |
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Data corrente: |
30/11/2023 |
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Data da última atualização: |
30/11/2023 |
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Tipo da produção científica: |
Artigo em Periódico Indexado |
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Autoria: |
CRUZ, J. N.; SILVA, S. G.; PEREIRA, D. S.; SOUZA FILHO, A. P. da S.; OLIVEIRA, M. S. de; LIMA, R. R.; ANDRADE, E. H. de A. |
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Afiliação: |
JORDDY NEVES CRUZ, UNIVERSIDADE FEDERAL DO PARÁ; SEBASTIÃO GOMES SILVA, MUSEU PARAENSE EMÍLIO GOELDI; DANIEL SANTIAGO PEREIRA, CPATU; ANTONIO PEDRO DA SILVA SOUZA FILHO, CPATU; MOZANIEL SANTANA DE OLIVEIRA, MUSEU PARAENSE EMÍLIO GOELDI; RAFAEL RODRIGUES LIMA, UNIVERSIDADE FEDERAL DO PARÁ; ELOISA HELENA DE AGUIAR ANDRADE, MUSEU PARAENSE EMÍLIO GOELDI. |
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Título: |
In silico evaluation of the antimicrobial activity of thymol—major compounds in the essential oil of Lippia thymoides Mart. & Schauer (Verbenaceae). |
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Ano de publicação: |
2022 |
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Fonte/Imprenta: |
Molecules, v. 27, n. 15, 4768, 2022. |
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DOI: |
https://doi.org/10.3390/molecules27154768 |
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Idioma: |
Inglês |
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Conteúdo: |
In this paper, we evaluated the drug-receptor interactions responsible for the antimicrobial activity of thymol, the major compound present in the essential oil (EO) of Lippia thymoides (L. thymoides) Mart. & Schauer (Verbenaceae). It was previously reported that this EO exhibits antimicrobial activity against Candida albicans (C. albicans), Staphylococcus aureus (S. aureus), and Escherichia coli (E. coli). Therefore, we used molecular docking, molecular dynamics simulations, and free energy calculations to investigate the interaction of thymol with pharmacological receptors of interest to combat these pathogens. We found that thymol interacted favorably with the active sites of the microorganisms’ molecular targets. MolDock Score results for systems formed with CYP51 (C. albicans), Dihydrofolate reductase (S. aureus), and Dihydropteroate synthase (E. coli) were −77.85, −67.53, and −60.88, respectively. Throughout the duration of the MD simulations, thymol continued interacting with the binding pocket of the molecular target of each microorganism. The van der Waals (ΔEvdW = −24.88, −26.44, −21.71 kcal/mol, respectively) and electrostatic interaction energies (ΔEele = −3.94, −11.07, −12.43 kcal/mol, respectively) and the nonpolar solvation energies (ΔGNP = −3.37, −3.25, −2.93 kcal/mol, respectively) were mainly responsible for the formation of complexes with CYP51 (C. albicans), Dihydrofolate reductase (S. aureus), and Dihydropteroate synthase (E. coli). |
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Palavras-Chave: |
Atividade biológica; Biological activity; Interaction mechanism; Lippia thymoides; Mecanismo de interação; Modelagem molecular; Molecular modeling; Natural products; Produtos naturais; Timol. |
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Thesagro: |
Óleo. |
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Thesaurus Nal: |
Thymol. |
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Categoria do assunto: |
-- |
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Marc: |
LEADER 02591naa a2200349 a 4500
001 2158977
005 2023-11-30
008 2022 bl uuuu u00u1 u #d
024 7 $ahttps://doi.org/10.3390/molecules27154768$2DOI
100 1 $aCRUZ, J. N.
245 $aIn silico evaluation of the antimicrobial activity of thymol—major compounds in the essential oil of Lippia thymoides Mart. & Schauer (Verbenaceae).$h[electronic resource]
260 $c2022
520 $aIn this paper, we evaluated the drug-receptor interactions responsible for the antimicrobial activity of thymol, the major compound present in the essential oil (EO) of Lippia thymoides (L. thymoides) Mart. & Schauer (Verbenaceae). It was previously reported that this EO exhibits antimicrobial activity against Candida albicans (C. albicans), Staphylococcus aureus (S. aureus), and Escherichia coli (E. coli). Therefore, we used molecular docking, molecular dynamics simulations, and free energy calculations to investigate the interaction of thymol with pharmacological receptors of interest to combat these pathogens. We found that thymol interacted favorably with the active sites of the microorganisms’ molecular targets. MolDock Score results for systems formed with CYP51 (C. albicans), Dihydrofolate reductase (S. aureus), and Dihydropteroate synthase (E. coli) were −77.85, −67.53, and −60.88, respectively. Throughout the duration of the MD simulations, thymol continued interacting with the binding pocket of the molecular target of each microorganism. The van der Waals (ΔEvdW = −24.88, −26.44, −21.71 kcal/mol, respectively) and electrostatic interaction energies (ΔEele = −3.94, −11.07, −12.43 kcal/mol, respectively) and the nonpolar solvation energies (ΔGNP = −3.37, −3.25, −2.93 kcal/mol, respectively) were mainly responsible for the formation of complexes with CYP51 (C. albicans), Dihydrofolate reductase (S. aureus), and Dihydropteroate synthase (E. coli).
650 $aThymol
650 $aÓleo
653 $aAtividade biológica
653 $aBiological activity
653 $aInteraction mechanism
653 $aLippia thymoides
653 $aMecanismo de interação
653 $aModelagem molecular
653 $aMolecular modeling
653 $aNatural products
653 $aProdutos naturais
653 $aTimol
700 1 $aSILVA, S. G.
700 1 $aPEREIRA, D. S.
700 1 $aSOUZA FILHO, A. P. da S.
700 1 $aOLIVEIRA, M. S. de
700 1 $aLIMA, R. R.
700 1 $aANDRADE, E. H. de A.
773 $tMolecules$gv. 27, n. 15, 4768, 2022.
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Registro original: |
Embrapa Amazônia Oriental (CPATU) |
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Tipo/Formato |
Classificação |
Cutter |
Registro |
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Voltar
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Registro Completo
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Biblioteca(s): |
Embrapa Meio-Norte. |
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Data corrente: |
20/05/2019 |
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Data da última atualização: |
05/03/2020 |
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Tipo da produção científica: |
Artigo em Periódico Indexado |
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Circulação/Nível: |
B - 3 |
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Autoria: |
SILVA, G. de L. S.; CARNEIRO, M. S. de S.; ANDRADE, A. P. de; ARAÚJO, J. S.; MEDEIROS, G. M.; CÂNDIDO, M. J. D.; EDVAN, R. L.; MAGALHÃES, J. A. |
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Afiliação: |
Guilherme de Lira Sobral Silva, Universidade Federal do Ceará – UFCE; Maria Socorro de Souza Carneiro, Universidade Federal do Ceará – UFCE; Alberício Pereira de Andrade, Universidade Federal Rural de Pernambuco – UFRPE; Jucilene Silva Araújo, Instituto Nacional do Semiárido – INSA; Geovergue Rodrigues Medeiros, Instituto Nacional do Semiárido – INSA; Magno José Duarte Cândido, Universidade Federal do Ceará – UFCE; Ricardo Loiola Edvan, Universidade Federal do Piuaí – UFPI; João Avelar Magalhães, Empresa Brasileira de Pesquisa Agropecuária - Embrapa Meio-Norte. |
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Título: |
Production, chemical and mineral composition of Pornunça (Manihot sp.) under different planting densities and phosphorus fertilization. |
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Ano de publicação: |
2018 |
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Fonte/Imprenta: |
Revista Electrónica de Veterinaria - REDVET, v. 19, n. 7, p. 1-12, jul. 2018. |
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Idioma: |
Português |
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Conteúdo: |
This study aimed to evaluate the effect of different planting densities and phosphorus fertilization on yield, chemical and mineral composition of Pornunça (Manihot sp.) cultivated under rainfed system, from May 2010 to October 2011. It was adopted the randomized blocks design in a factorial 4 x 4 with three replications, 4 spacing (1.5 x 1.5, 1.5 x 2.0, 2.0 x 2.0 and 2, 5 x 2.0 meters) and 4 phosphorus levels (0.0, 56.66, 113.32 and 169.98 g plant-1 superphosphate). For the total dry mass (TDM) of Pornunça there was effect (P=0.023) isolated from different plant spacing used, and the spacing 1.5 m x 2.0 m provided greater TDM. The planting spacing and phosphorus fertilization showed interaction effect (P<0.05) in the chemical composition only for organic matter and mineral composition presented individual effect for phosphorus levels in the soil and in the phosphorus content of Pornunça plant. For the other variables, there was no effect on the interaction and individual factor (planting spacing and phosphorus fertilization). In dry conditions, planting spacing influences the dry matter forage production and organic matter Pornunça, presented greater value for both the spacing of 1.5 m x 2.0 m. Fertilizing with simple superphosphate increases soil organic matter of Pornunça, until the dosage of 56.66 g plant-1 in the spacing of 1.5 m x 2.0 m, and linearly for the phosphorus content of the plant used regardlessof spacing. |
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Thesagro: |
Caatinga; Forragem; Maniçoba. |
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Thesaurus NAL: |
Forage; Manihot; Semiarid zones. |
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Categoria do assunto: |
-- |
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URL: |
https://ainfo.cnptia.embrapa.br/digital/bitstream/item/197521/1/ArtigoAvelarRedVetV.19N.7.2018.pdf
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Marc: |
LEADER 02305naa a2200277 a 4500
001 2109170
005 2020-03-05
008 2018 bl uuuu u00u1 u #d
100 1 $aSILVA, G. de L. S.
245 $aProduction, chemical and mineral composition of Pornunça (Manihot sp.) under different planting densities and phosphorus fertilization.$h[electronic resource]
260 $c2018
520 $aThis study aimed to evaluate the effect of different planting densities and phosphorus fertilization on yield, chemical and mineral composition of Pornunça (Manihot sp.) cultivated under rainfed system, from May 2010 to October 2011. It was adopted the randomized blocks design in a factorial 4 x 4 with three replications, 4 spacing (1.5 x 1.5, 1.5 x 2.0, 2.0 x 2.0 and 2, 5 x 2.0 meters) and 4 phosphorus levels (0.0, 56.66, 113.32 and 169.98 g plant-1 superphosphate). For the total dry mass (TDM) of Pornunça there was effect (P=0.023) isolated from different plant spacing used, and the spacing 1.5 m x 2.0 m provided greater TDM. The planting spacing and phosphorus fertilization showed interaction effect (P<0.05) in the chemical composition only for organic matter and mineral composition presented individual effect for phosphorus levels in the soil and in the phosphorus content of Pornunça plant. For the other variables, there was no effect on the interaction and individual factor (planting spacing and phosphorus fertilization). In dry conditions, planting spacing influences the dry matter forage production and organic matter Pornunça, presented greater value for both the spacing of 1.5 m x 2.0 m. Fertilizing with simple superphosphate increases soil organic matter of Pornunça, until the dosage of 56.66 g plant-1 in the spacing of 1.5 m x 2.0 m, and linearly for the phosphorus content of the plant used regardlessof spacing.
650 $aForage
650 $aManihot
650 $aSemiarid zones
650 $aCaatinga
650 $aForragem
650 $aManiçoba
700 1 $aCARNEIRO, M. S. de S.
700 1 $aANDRADE, A. P. de
700 1 $aARAÚJO, J. S.
700 1 $aMEDEIROS, G. M.
700 1 $aCÂNDIDO, M. J. D.
700 1 $aEDVAN, R. L.
700 1 $aMAGALHÃES, J. A.
773 $tRevista Electrónica de Veterinaria - REDVET$gv. 19, n. 7, p. 1-12, jul. 2018.
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