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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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Registro Completo
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Biblioteca(s): |
Embrapa Territorial. |
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Data corrente: |
21/11/2013 |
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Data da última atualização: |
21/11/2013 |
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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: |
TEIXEIRA, A. H. de C.; SCHERER-WARREN, M.; HERNANDEZ, F. B. T.; ANDRADE, R. G.; LEIVAS, J. F. |
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Afiliação: |
ANTONIO HERIBERTO DE C TEIXEIRA, CNPM; MORRIS SCHERER-WARREN, ANA; FERNANDO B. T. HERNANDEZ, UNESP; RICARDO GUIMARAES ANDRADE, CNPM; JANICE FREITAS LEIVAS, CNPM. |
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Título: |
Large-scale water productivity assessments with MODIS images in a changing semi-arid environment: a Brazilian case study. |
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Ano de publicação: |
2013 |
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Fonte/Imprenta: |
Remote Sensing, v. 11, n. 3, p. 5783-5804, 2013. |
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ISBN: |
2072-4292 |
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DOI: |
10.3390/rs5115783 |
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Idioma: |
Português |
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Conteúdo: |
In the Brazilian semi-arid region, the intensification of agriculture results in a change of natural vegetation by irrigated crops. To quantify the contrast between these two ecosystems, the large-scale values of water productivity components were modelled in Petrolina (PE) and Juazeiro (BA) municipalities. The SAFER (Simple Algorithm For Evapotranspiration Retrieving) algorithm was used to acquire evapotranspiration (ET), while the Monteith's radiation model was applied for estimating the biomass production (BIO). Moderate Resolution Imaging Spectroradiometer (MODIS) satellite images were used together with agro-meteorological data. In Petrolina and Juazeiro, the mean monthly ET values for irrigated crops were 938 and 739 mm·month−1, with the corresponding ones for natural vegetation of 385 and 194 mm·month−1.Water productivity (WP) was analysed by the ratio of BIO to ET, defined here as the ratio of the net benefits from the mixed agricultural systems to the amount of water required for producing those benefits. The highest incremental WP values, as a result of the irrigated crops introduction, happened outside the rainy period. More spatial WP uniformity occurred in natural vegetation, when comparing with irrigated crops. The most frequent WP values in Petrolina were between 1.6 and 2.2 kg·m−3 while in Juazeiro this range was from 1.0 to 1.6 kg·m−3. The differences between the municipalities can be mainly explained by differences in precipitation and soil water storages conditions, promoting better rainfall use efficiency by the natural vegetation in the first one. The results of the current research are important for appraising the land use change impacts in situations of expanding irrigation areas. MenosIn the Brazilian semi-arid region, the intensification of agriculture results in a change of natural vegetation by irrigated crops. To quantify the contrast between these two ecosystems, the large-scale values of water productivity components were modelled in Petrolina (PE) and Juazeiro (BA) municipalities. The SAFER (Simple Algorithm For Evapotranspiration Retrieving) algorithm was used to acquire evapotranspiration (ET), while the Monteith's radiation model was applied for estimating the biomass production (BIO). Moderate Resolution Imaging Spectroradiometer (MODIS) satellite images were used together with agro-meteorological data. In Petrolina and Juazeiro, the mean monthly ET values for irrigated crops were 938 and 739 mm·month−1, with the corresponding ones for natural vegetation of 385 and 194 mm·month−1.Water productivity (WP) was analysed by the ratio of BIO to ET, defined here as the ratio of the net benefits from the mixed agricultural systems to the amount of water required for producing those benefits. The highest incremental WP values, as a result of the irrigated crops introduction, happened outside the rainy period. More spatial WP uniformity occurred in natural vegetation, when comparing with irrigated crops. The most frequent WP values in Petrolina were between 1.6 and 2.2 kg·m−3 while in Juazeiro this range was from 1.0 to 1.6 kg·m−3. The differences between the municipalities can be mainly explained by differences in precipitation a... Mostrar Tudo |
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Palavras-Chave: |
Net radiation; Surface resistance. |
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Thesaurus NAL: |
Biomass production; Evapotranspiration. |
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Categoria do assunto: |
-- |
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URL: |
https://ainfo.cnptia.embrapa.br/digital/bitstream/item/92867/1/remotesensing-05-05783.pdf
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Marc: |
LEADER 02516naa a2200241 a 4500
001 1971815
005 2013-11-21
008 2013 bl uuuu u00u1 u #d
022 $a2072-4292
024 7 $a10.3390/rs5115783$2DOI
100 1 $aTEIXEIRA, A. H. de C.
245 $aLarge-scale water productivity assessments with MODIS images in a changing semi-arid environment$ba Brazilian case study.$h[electronic resource]
260 $c2013
520 $aIn the Brazilian semi-arid region, the intensification of agriculture results in a change of natural vegetation by irrigated crops. To quantify the contrast between these two ecosystems, the large-scale values of water productivity components were modelled in Petrolina (PE) and Juazeiro (BA) municipalities. The SAFER (Simple Algorithm For Evapotranspiration Retrieving) algorithm was used to acquire evapotranspiration (ET), while the Monteith's radiation model was applied for estimating the biomass production (BIO). Moderate Resolution Imaging Spectroradiometer (MODIS) satellite images were used together with agro-meteorological data. In Petrolina and Juazeiro, the mean monthly ET values for irrigated crops were 938 and 739 mm·month−1, with the corresponding ones for natural vegetation of 385 and 194 mm·month−1.Water productivity (WP) was analysed by the ratio of BIO to ET, defined here as the ratio of the net benefits from the mixed agricultural systems to the amount of water required for producing those benefits. The highest incremental WP values, as a result of the irrigated crops introduction, happened outside the rainy period. More spatial WP uniformity occurred in natural vegetation, when comparing with irrigated crops. The most frequent WP values in Petrolina were between 1.6 and 2.2 kg·m−3 while in Juazeiro this range was from 1.0 to 1.6 kg·m−3. The differences between the municipalities can be mainly explained by differences in precipitation and soil water storages conditions, promoting better rainfall use efficiency by the natural vegetation in the first one. The results of the current research are important for appraising the land use change impacts in situations of expanding irrigation areas.
650 $aBiomass production
650 $aEvapotranspiration
653 $aNet radiation
653 $aSurface resistance
700 1 $aSCHERER-WARREN, M.
700 1 $aHERNANDEZ, F. B. T.
700 1 $aANDRADE, R. G.
700 1 $aLEIVAS, J. F.
773 $tRemote Sensing$gv. 11, n. 3, p. 5783-5804, 2013.
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