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2. | | SALGADO, L. R.; LIMA, R.; SANTOS, B. F. dos; SHIRAKAWA, K. T.; VILELA, M. de A.; ALMEIDA, N. F.; PEREIRA. R. M.; NEPOMUCENO, A. L.; CHIARI, L. De novo RNA sequencing and analysis of the transcriptome of signalgrass (Urochloa decumbens) roots exposed to aluminum. Plant Growth Regulation, v. 83, p. 157-170, 2017. Biblioteca(s): Embrapa Soja. |
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3. | | SALGADO, L. R.; LIMA, R.; SANTOS, B. F. dos; SHIRAKAWA, K. T.; VILELA, M. de M.; ALMEIDA, N. F.; PEREIRA, R. M.; NEPOMUCENO, A. L.; CHIARI, L. De novo RNA sequencing and analysis of the transcriptome of signalgrass (Urochloa decumbens) roots exposed to aluminum. Plant Growth Regulation, v. 83, n. 1, p. 157-170, 2017. Biblioteca(s): Embrapa Gado de Corte. |
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Registros recuperados : 3 | |
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Registro Completo
Biblioteca(s): |
Embrapa Amazônia Oriental. |
Data corrente: |
30/11/2023 |
Data da última atualização: |
30/11/2023 |
Tipo da produção científica: |
Artigo em Periódico Indexado |
Circulação/Nível: |
A - 2 |
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. |
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. |
Título: |
In silico evaluation of the antimicrobial activity of thymol—major compounds in the essential oil of Lippia thymoides Mart. & Schauer (Verbenaceae). |
Ano de publicação: |
2022 |
Fonte/Imprenta: |
Molecules, v. 27, n. 15, 4768, 2022. |
DOI: |
https://doi.org/10.3390/molecules27154768 |
Idioma: |
Inglês |
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). |
Palavras-Chave: |
Atividade biológica; Biological activity; Interaction mechanism; Lippia thymoides; Mecanismo de interação; Modelagem molecular; Molecular modeling; Natural products; Produtos naturais; Timol. |
Thesagro: |
Óleo. |
Thesaurus NAL: |
Thymol. |
Categoria do assunto: |
-- |
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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