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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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