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

Oliveira, Mozaniel Santana de; Cruz, Jorddy Neves da; Mitre, Geovanni Pereira; Costa, Wanessa Almeida da; Kataoka, Maria Sueli da Silva; Silva, Sebasti?o Gomes; Alves, Ana Cl?udia Braga Amoras; Pinheiro, Jo?o de Jesus Viana; Silva, Silvia Helena Marques da; Menezes, S?lvio Augusto Fernandes de; Menezes, Tatiany Oliveira de Alencar; Chaves Neto, Ant?nio Maia de Jesus; Carvalho Junior, Raul Nunes de

Artigo

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

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 concen...

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Autor principal:	Oliveira, Mozaniel Santana de
Outros Autores:	Cruz, Jorddy Neves da, Mitre, Geovanni Pereira, Costa, Wanessa Almeida da, Kataoka, Maria Sueli da Silva, Silva, Sebasti?o Gomes, Alves, Ana Cl?udia Braga Amoras, Pinheiro, Jo?o de Jesus Viana, Silva, Silvia Helena Marques da, Menezes, S?lvio Augusto Fernandes de, Menezes, Tatiany Oliveira de Alencar, Chaves Neto, Ant?nio Maia de Jesus, Carvalho Junior, Raul Nunes de
Grau:	Artigo
Idioma:	eng
Publicado em:	American Scientific Publishers 2019
Assuntos:	?leos Vol?teis / qu?mica Syzygium / qu?mica Eugenol / s?ntese qu?mica Extratos Vegetais / qu?mica Testes Imunol?gicos de Citotoxicidade
Acesso em linha:	http://patua.iec.gov.br//handle/iec/3659

id	ir-iec-3659
recordtype	dspace
spelling	ir-iec-36592019-04-23T17:43:01Z Antimicrobial, cytotoxic activity of the syzygium aromaticum essential oil, molecular docking and dynamics molecular studies of its major chemical constituent Oliveira, Mozaniel Santana de Cruz, Jorddy Neves da Mitre, Geovanni Pereira Costa, Wanessa Almeida da Kataoka, Maria Sueli da Silva Silva, Sebasti?o Gomes Alves, Ana Cl?udia Braga Amoras Pinheiro, Jo?o de Jesus Viana Silva, Silvia Helena Marques da Menezes, S?lvio Augusto Fernandes de Menezes, Tatiany Oliveira de Alencar Chaves Neto, Ant?nio Maia de Jesus Carvalho Junior, Raul Nunes de ?leos Vol?teis / qu?mica Syzygium / qu?mica Eugenol / s?ntese qu?mica Extratos Vegetais / qu?mica Testes Imunol?gicos de Citotoxicidade 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 ?L/ml, 7.5 ?L/ml and 10 ?L/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 ?L/mL, as compared to the control group. As a result, the plant extract had no cytotoxicity at concentrations below 10 ?L/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. Lambda Alpha International (1427204); Montana Tech (1662230); 2019-04-23T17:14:50Z 2019-04-23T17:14:50Z 2019 Artigo 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. 1546-1955 http://patua.iec.gov.br//handle/iec/3659 10.1166/jctn.2019.8108 eng Acesso Embargado application/pdf American Scientific Publishers
institution	Instituto Evandro Chagas (IEC)
collection	PATUA
language	eng
topic	?leos Vol?teis / qu?mica Syzygium / qu?mica Eugenol / s?ntese qu?mica Extratos Vegetais / qu?mica Testes Imunol?gicos de Citotoxicidade
spellingShingle	?leos Vol?teis / qu?mica Syzygium / qu?mica Eugenol / s?ntese qu?mica Extratos Vegetais / qu?mica Testes Imunol?gicos de Citotoxicidade Oliveira, Mozaniel Santana de Antimicrobial, cytotoxic activity of the syzygium aromaticum essential oil, molecular docking and dynamics molecular studies of its major chemical constituent
topic_facet	?leos Vol?teis / qu?mica Syzygium / qu?mica Eugenol / s?ntese qu?mica Extratos Vegetais / qu?mica Testes Imunol?gicos de Citotoxicidade
description	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 ?L/ml, 7.5 ?L/ml and 10 ?L/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 ?L/mL, as compared to the control group. As a result, the plant extract had no cytotoxicity at concentrations below 10 ?L/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.
format	Artigo
author	Oliveira, Mozaniel Santana de
author2	Cruz, Jorddy Neves da Mitre, Geovanni Pereira Costa, Wanessa Almeida da Kataoka, Maria Sueli da Silva Silva, Sebasti?o Gomes Alves, Ana Cl?udia Braga Amoras Pinheiro, Jo?o de Jesus Viana Silva, Silvia Helena Marques da Menezes, S?lvio Augusto Fernandes de Menezes, Tatiany Oliveira de Alencar Chaves Neto, Ant?nio Maia de Jesus Carvalho Junior, Raul Nunes de
author2Str	Cruz, Jorddy Neves da Mitre, Geovanni Pereira Costa, Wanessa Almeida da Kataoka, Maria Sueli da Silva Silva, Sebasti?o Gomes Alves, Ana Cl?udia Braga Amoras Pinheiro, Jo?o de Jesus Viana Silva, Silvia Helena Marques da Menezes, S?lvio Augusto Fernandes de Menezes, Tatiany Oliveira de Alencar Chaves Neto, Ant?nio Maia de Jesus Carvalho Junior, Raul Nunes de
title	Antimicrobial, cytotoxic activity of the syzygium aromaticum essential oil, molecular docking and dynamics molecular studies of its major chemical constituent
title_short	Antimicrobial, cytotoxic activity of the syzygium aromaticum essential oil, molecular docking and dynamics molecular studies of its major chemical constituent
title_full	Antimicrobial, cytotoxic activity of the syzygium aromaticum essential oil, molecular docking and dynamics molecular studies of its major chemical constituent
title_fullStr	Antimicrobial, cytotoxic activity of the syzygium aromaticum essential oil, molecular docking and dynamics molecular studies of its major chemical constituent
title_full_unstemmed	Antimicrobial, cytotoxic activity of the syzygium aromaticum essential oil, molecular docking and dynamics molecular studies of its major chemical constituent
title_sort	antimicrobial, cytotoxic activity of the syzygium aromaticum essential oil, molecular docking and dynamics molecular studies of its major chemical constituent
publisher	American Scientific Publishers
publishDate	2019
url	http://patua.iec.gov.br//handle/iec/3659
_version_	1717584477184589824
score	11.755432

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

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