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Antimicrobial, cytotoxic activity of the syzygium aromaticum essential oil, molecular docking and dynamics molecular studies of its major chemical constituent

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2019
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Antimicrobial, cytotoxic activity of the syzygium aromaticum essential oil, molecular docking and dynamics molecular studies of its major chemical constituent.pdf (538.1xmlui.dri2xhtml.METS-1.0.size-kilobytes)
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http://patua.iec.gov.br//handle/iec/3659
xmlui.dri2xhtml.METS-1.0.item-author
Oliveira, Mozaniel Santana de
Cruz, Jorddy Neves da
Mitre, Geovanni Pereira
Costa, Wanessa Almeida da
Kataoka, Maria Sueli da Silva
Silva, Sebastião Gomes
Alves, Ana Cláudia Braga Amoras
Pinheiro, João de Jesus Viana
Silva, Silvia Helena Marques da
Menezes, Sílvio Augusto Fernandes de
Menezes, Tatiany Oliveira de Alencar
Chaves Neto, Antônio Maia de Jesus
Carvalho Junior, Raul Nunes de
xmlui.dri2xhtml.METS-1.0.item-abstract
The objective of the present work was to analyze the cytotoxic, antimicrobial activity and the action mechanism of the major component in of the Syzygium aromaticum essential oil obtained by supercritical CO 2 . In this work, gingival fibroblasts were exposed to the essential oil in different concentrations for one hour: 5 μL/ml, 7.5 μL/ml and 10 μL/ml. Culture medium was used as control. Cytotoxicity analysis was performed using the 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide (MTT ® ) method. The susceptibility was evaluated on three microorganisms Candida albicans, Escherichia coli and Staphylococcus aureus. The statistical analyses showed significant difference in cell viability for the concentration of 10 μL/mL, as compared to the control group. As a result, the plant extract had no cytotoxicity at concentrations below 10 μL/mL in human gingival fibroblasts. The interaction mode of eugenol, the major compound and main component responsible for the biological activity of the essential oil was evaluated. The molecular docking of eugenol with important proteins of the metabolic pathway of the microorganisms C. albicans, E. coli and S. aureus were performed. The results demonstrated that the compound is capable of interacting with catalytic residues of the enzymes and forming an energetically favorable system with such proteins. The results of binding free energy obtained demonstrate this capacity. For the eugenol-N-myristoyltransferase (C. albicans) system, the value of ∆G bind was −19.01 kcal/mol, for Enoyl reductase (E. Coli) ∆G bind was equal to −11.31 kcal/mol and for SarA (S. aureus) ∆G bind was −13.58 kcal/mol.
xmlui.dri2xhtml.METS-1.0.item-citation
OLIVEIRA, Mozaniel Santana de et al. Antimicrobial, cytotoxic activity of the syzygium aromaticum essential oil, molecular docking and dynamics molecular studies of its major chemical constituent. Journal of Computational and Theoretical Nanoscience, v. 16, n. 2, p. 355-364, Feb. 2019.
xmlui.dri2xhtml.METS-1.0.item-decsPrimary
Óleos Voláteis / química
Syzygium / química
Eugenol / síntese química
Extratos Vegetais / química
Testes Imunológicos de Citotoxicidade
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Instituto Evandro Chagas - SVS - MS - 2007-2018 Rodovia BR316 km 7 sn - Levilandia - 67030-000 - Ananindeua - Para - Brasil.
Licença Creative CommonsEste trabalho está licenciado com uma Licença Creative Commons - Atribuição-NãoComercial 4.0 Internacional
Tel: (55 91) 3214-2191
Email: biblioteca@iec.gov.br / clariceneta@iec.gov.br
 

 

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Instituto Evandro Chagas - SVS - MS - 2007-2018 Rodovia BR316 km 7 sn - Levilandia - 67030-000 - Ananindeua - Para - Brasil.
Licença Creative CommonsEste trabalho está licenciado com uma Licença Creative Commons - Atribuição-NãoComercial 4.0 Internacional
Tel: (55 91) 3214-2191
Email: biblioteca@iec.gov.br / clariceneta@iec.gov.br