Dental workers in front-line of COVID-19: an in silico evaluation targeting their prevention

Detalhes bibliográficos
Autor(a) principal: SETTE-DE-SOUZA,Pedro Henrique
Data de Publicação: 2021
Outros Autores: COSTA,Moan Jéfter Fernandes, AMARAL-MACHADO,Lucas, ARAÚJO,Fábio Andrey da Costa, ALMEIDA FILHO,Adauto Trigueiro, LIMA,Luiza Rayanna Amorim de
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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spelling 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
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status_str publishedVersion
dc.identifier.uri.fl_str_mv http://old.scielo.br/scielo.php?script=sci_arttext&pid=S1678-77572021000100411
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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
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