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.
Highlights
The coronavirus disease 2019 (COVID-19) outbreak has drawn attention worldwide since its first identified case in Wuhan – China.1 This infectious disease, caused by the Severe Acute Respiratory Syndrome coronavirus (SARS-CoV-2), has spread globally and infected millions of people, leading thousands of individuals to death.2 The SARS-CoV-2 has high human-human transmissibility, and the saliva plays an essential role in it
The 2D structures were retrieved from the National Center for Biotechnology Information (NCBI) chemical structure library (PubChem, RRID: SCR_004284)
The evidence obtained from molecular docking analysis may guide the development of temporary protocols that can be used to prevent the contamination of dental workers by SARS-CoV-2 during dental procedures in COVID-19 asymptomatic patients. These findings suggest the possible mechanisms of action of the tested compounds that lead to the susceptibility of SARS-CoV-2
Summary
The coronavirus disease 2019 (COVID-19) outbreak has drawn attention worldwide since its first identified case in Wuhan – China. This infectious disease, caused by the Severe Acute Respiratory Syndrome coronavirus (SARS-CoV-2), has spread globally and infected millions of people, leading thousands of individuals to death. The SARS-CoV-2 has high human-human transmissibility, and the saliva plays an essential role in it. The coronavirus disease 2019 (COVID-19) outbreak has drawn attention worldwide since its first identified case in Wuhan – China.. The coronavirus disease 2019 (COVID-19) outbreak has drawn attention worldwide since its first identified case in Wuhan – China.1 This infectious disease, caused by the Severe Acute Respiratory Syndrome coronavirus (SARS-CoV-2), has spread globally and infected millions of people, leading thousands of individuals to death.. Through the saliva droplets/aerosols inhalation or ingestion from infected people, health people may fall ill.. Through the saliva droplets/aerosols inhalation or ingestion from infected people, health people may fall ill.3,4 Based on this rationale, asymptomatic patients are considered a transmission vector, since they are freely carrying out their activities and endangering the population’s health.. Dental practitioners can be considered a high-risk group of contagion by SARS-CoV-2 due to their exposure to aerosols-generated procedures during dental care.. It should be resolved to offer more protection to dental workers
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