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

Abstract

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

Mouth rinses against SARS-CoV-2

“…CHX is a simple and safe addition to current COVID-19 prevention guidelines and may play an important role in reducing the spread of disease [4,14] . The overall results suggested that chlorhexidine is the most suitable active compound to reduce the salivary load of SARS-CoV-2 due to its better binding energy [15] . Most studies demonstrated that CHX has positive virucidal efficacy against HSV-1 and InfluA strains [16] .…”

Repurposing povidone-iodine to reduce the risk of SARS-CoV-2 infection and transmission: a narrative review

“…One study attributed the antiviral effects of povidone-iodine to its direct cytotoxicity to infected host cells [ 41 ] while another study suggested that povidone-iodine could destabilize the lipid envelope, lyse spike proteins and oxidize the nucleic acid of virus particles [ 42 ]. These actions are less likely to be mediated by binding of povidone-iodine to specific viral targets as data from in silico studies suggest poor affinity of povidone-iodine for SARS-CoV-2 proteins [ 43 ].…”

Authors’ response

“…Although the recent computational drug modeling study 19 showed promising results regarding the increased binding affinity of CHX with SARS-CoV-2 proteins, in silico-based compound-protein physical interactions might not yield the same results in realtime clinical settings.…”