Dental workers in front-line of COVID-19: an in silico evaluation targeting their prevention
Autor(a) principal: | |
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Data de Publicação: | 2021 |
Outros Autores: | , , , , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Journal of applied oral science (Online) |
Texto Completo: | http://old.scielo.br/scielo.php?script=sci_arttext&pid=S1678-77572021000100411 |
Resumo: | Abstract SARS-CoV-2 has high human-human transmission rate. The aerosols and saliva droplets are the main contamination source. Thus, it is crucial to point out that dental practitioners become a high-risk group of contagion by SARS-CoV-2. Based on this, protocols have been recommended to avoid cross-contamination during dental care; however, appropriate evidence has not yet been established. Objective Our study sought to make a screening, by in silico analysis, of the potential of mouth rinses used in dental practices to prevent the dental workers' contamination by SARS-CoV-2. Methodology Multiple sequence comparisons and construction of the phylogenetic tree were conducted using the FASTA code. Therefore, molecular docking investigation between SARS-CoV-2 proteins (Main Protease, Spike Glycoprotein, Non-structure Protein, and Papain-like Protease) and molecules used in dental practices (chlorhexidine digluconate, hydrogen peroxide, cetylpyridinium chloride, povidone-iodine, gallic acid, β-cyclodextrin, catechin, and quercetin) was performed using AutoDock Vina. Moreover, 2D interactions of the complex protein-ligand structure were analyzed by Ligplot+. Results The obtained results showed a remarkable affinity between SARS-CoV-2 proteins and all tested compounds. The chlorhexidine digluconate, catechin, and quercetin presented a higher affinity with SARS-CoV-2. Conclusions The overall results allowed us to suggest that chlorhexidine is the most suitable active compound in reducing the SARS-CoV-2 salivary load due to its better binding energy. However, in vivo studies should be conducted to confirm their clinical use. |
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Journal of applied oral science (Online) |
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Dental workers in front-line of COVID-19: an in silico evaluation targeting their preventionMolecular docking simulationSevere acute respiratory syndrome-related coronavirusPractice management, DentalContainment of biohazardsAbstract SARS-CoV-2 has high human-human transmission rate. The aerosols and saliva droplets are the main contamination source. Thus, it is crucial to point out that dental practitioners become a high-risk group of contagion by SARS-CoV-2. Based on this, protocols have been recommended to avoid cross-contamination during dental care; however, appropriate evidence has not yet been established. Objective Our study sought to make a screening, by in silico analysis, of the potential of mouth rinses used in dental practices to prevent the dental workers' contamination by SARS-CoV-2. Methodology Multiple sequence comparisons and construction of the phylogenetic tree were conducted using the FASTA code. Therefore, molecular docking investigation between SARS-CoV-2 proteins (Main Protease, Spike Glycoprotein, Non-structure Protein, and Papain-like Protease) and molecules used in dental practices (chlorhexidine digluconate, hydrogen peroxide, cetylpyridinium chloride, povidone-iodine, gallic acid, β-cyclodextrin, catechin, and quercetin) was performed using AutoDock Vina. Moreover, 2D interactions of the complex protein-ligand structure were analyzed by Ligplot+. Results The obtained results showed a remarkable affinity between SARS-CoV-2 proteins and all tested compounds. The chlorhexidine digluconate, catechin, and quercetin presented a higher affinity with SARS-CoV-2. Conclusions The overall results allowed us to suggest that chlorhexidine is the most suitable active compound in reducing the SARS-CoV-2 salivary load due to its better binding energy. However, in vivo studies should be conducted to confirm their clinical use.Faculdade De Odontologia De Bauru - USP2021-01-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S1678-77572021000100411Journal of Applied Oral Science v.29 2021reponame:Journal of applied oral science (Online)instname:Universidade de São Paulo (USP)instacron:USP10.1590/1678-7757-2020-0678info:eu-repo/semantics/openAccessSETTE-DE-SOUZA,Pedro HenriqueCOSTA,Moan Jéfter FernandesAMARAL-MACHADO,LucasARAÚJO,Fábio Andrey da CostaALMEIDA FILHO,Adauto TrigueiroLIMA,Luiza Rayanna Amorim deeng2021-03-24T00:00:00Zoai:scielo:S1678-77572021000100411Revistahttp://www.scielo.br/jaosPUBhttps://old.scielo.br/oai/scielo-oai.php||jaos@usp.br1678-77651678-7757opendoar:2021-03-24T00:00Journal of applied oral science (Online) - Universidade de São Paulo (USP)false |
dc.title.none.fl_str_mv |
Dental workers in front-line of COVID-19: an in silico evaluation targeting their prevention |
title |
Dental workers in front-line of COVID-19: an in silico evaluation targeting their prevention |
spellingShingle |
Dental workers in front-line of COVID-19: an in silico evaluation targeting their prevention SETTE-DE-SOUZA,Pedro Henrique Molecular docking simulation Severe acute respiratory syndrome-related coronavirus Practice management, Dental Containment of biohazards |
title_short |
Dental workers in front-line of COVID-19: an in silico evaluation targeting their prevention |
title_full |
Dental workers in front-line of COVID-19: an in silico evaluation targeting their prevention |
title_fullStr |
Dental workers in front-line of COVID-19: an in silico evaluation targeting their prevention |
title_full_unstemmed |
Dental workers in front-line of COVID-19: an in silico evaluation targeting their prevention |
title_sort |
Dental workers in front-line of COVID-19: an in silico evaluation targeting their prevention |
author |
SETTE-DE-SOUZA,Pedro Henrique |
author_facet |
SETTE-DE-SOUZA,Pedro Henrique COSTA,Moan Jéfter Fernandes AMARAL-MACHADO,Lucas ARAÚJO,Fábio Andrey da Costa ALMEIDA FILHO,Adauto Trigueiro LIMA,Luiza Rayanna Amorim de |
author_role |
author |
author2 |
COSTA,Moan Jéfter Fernandes AMARAL-MACHADO,Lucas ARAÚJO,Fábio Andrey da Costa ALMEIDA FILHO,Adauto Trigueiro LIMA,Luiza Rayanna Amorim de |
author2_role |
author author author author author |
dc.contributor.author.fl_str_mv |
SETTE-DE-SOUZA,Pedro Henrique COSTA,Moan Jéfter Fernandes AMARAL-MACHADO,Lucas ARAÚJO,Fábio Andrey da Costa ALMEIDA FILHO,Adauto Trigueiro LIMA,Luiza Rayanna Amorim de |
dc.subject.por.fl_str_mv |
Molecular docking simulation Severe acute respiratory syndrome-related coronavirus Practice management, Dental Containment of biohazards |
topic |
Molecular docking simulation Severe acute respiratory syndrome-related coronavirus Practice management, Dental Containment of biohazards |
description |
Abstract SARS-CoV-2 has high human-human transmission rate. The aerosols and saliva droplets are the main contamination source. Thus, it is crucial to point out that dental practitioners become a high-risk group of contagion by SARS-CoV-2. Based on this, protocols have been recommended to avoid cross-contamination during dental care; however, appropriate evidence has not yet been established. Objective Our study sought to make a screening, by in silico analysis, of the potential of mouth rinses used in dental practices to prevent the dental workers' contamination by SARS-CoV-2. Methodology Multiple sequence comparisons and construction of the phylogenetic tree were conducted using the FASTA code. Therefore, molecular docking investigation between SARS-CoV-2 proteins (Main Protease, Spike Glycoprotein, Non-structure Protein, and Papain-like Protease) and molecules used in dental practices (chlorhexidine digluconate, hydrogen peroxide, cetylpyridinium chloride, povidone-iodine, gallic acid, β-cyclodextrin, catechin, and quercetin) was performed using AutoDock Vina. Moreover, 2D interactions of the complex protein-ligand structure were analyzed by Ligplot+. Results The obtained results showed a remarkable affinity between SARS-CoV-2 proteins and all tested compounds. The chlorhexidine digluconate, catechin, and quercetin presented a higher affinity with SARS-CoV-2. Conclusions The overall results allowed us to suggest that chlorhexidine is the most suitable active compound in reducing the SARS-CoV-2 salivary load due to its better binding energy. However, in vivo studies should be conducted to confirm their clinical use. |
publishDate |
2021 |
dc.date.none.fl_str_mv |
2021-01-01 |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
format |
article |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S1678-77572021000100411 |
url |
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S1678-77572021000100411 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
10.1590/1678-7757-2020-0678 |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
text/html |
dc.publisher.none.fl_str_mv |
Faculdade De Odontologia De Bauru - USP |
publisher.none.fl_str_mv |
Faculdade De Odontologia De Bauru - USP |
dc.source.none.fl_str_mv |
Journal of Applied Oral Science v.29 2021 reponame:Journal of applied oral science (Online) instname:Universidade de São Paulo (USP) instacron:USP |
instname_str |
Universidade de São Paulo (USP) |
instacron_str |
USP |
institution |
USP |
reponame_str |
Journal of applied oral science (Online) |
collection |
Journal of applied oral science (Online) |
repository.name.fl_str_mv |
Journal of applied oral science (Online) - Universidade de São Paulo (USP) |
repository.mail.fl_str_mv |
||jaos@usp.br |
_version_ |
1748936440933253120 |