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Chlorhexidine and SARS-CoV-2 main protease: Molecular docking study
Vishakha Grover1, Varinder Kumar2, Veena Puri3
1Department of Periodontology and Oral Implantology, Dr. H.S.J. Institute of Dental Sciences, Panjab University, Bariatu, Ranchi, Jharkhand, India.
Abstract:
As the beginning of the COVID-19 pandemic, numerous attempts have been made to identify specific antiviral mouth rinses which may help reduce the salivary viral load of severe acute respiratory syndrome coronavirus 2 (SARS-CoV2). Although the results from in vivo well-controlled clinical studies are yet pending, many contemporary antimicrobial mouth rinses have been explored for potential antiviral properties with respect to SARS-CoV-2. The most widely used compounds such as povidone-iodine, chlorhexidine, hydrogen peroxide, and essential oils have been known to have antiviral activity by targeting the outer lipid membrane or by denaturing the capsid proteins of enveloped virus SARS-CoV. Until now, there has been scanty scientific evidence on the molecular basis of interaction of the gold standard antimicrobial mouth rinse as an underlying mechanism of its anti-SARS-CoV-2 effect. The current communication reports the findings of our in silico docking study pertaining to understand the interactions of chlorhexidine with the most well-studied target of the SARS-CoV main protease.
Insights
This study explored chlorhexidine's interaction with the SARS-CoV-2 main protease using molecular docking. Findings suggest potential antiviral mechanisms for this common mouthwash against SARS-CoV-2.
Area of Science:
- Oral microbiology
- Virology
- Computational chemistry
Background:
- Antiviral mouth rinses are investigated to reduce SARS-CoV-2 viral load.
- Common mouthwash ingredients like chlorhexidine show potential antiviral activity against SARS-CoV.
- Limited data exists on the molecular mechanisms of mouth rinses against SARS-CoV-2.
Purpose of the Study:
- To investigate the molecular interactions between chlorhexidine and the SARS-CoV-2 main protease.
- To provide insights into the anti-SARS-CoV-2 mechanisms of chlorhexidine.
Main Methods:
- In silico molecular docking simulations were performed.
- Chlorhexidine's binding to the SARS-CoV main protease was analyzed.
Main Results:
- The study analyzed the molecular interactions of chlorhexidine with the SARS-CoV main protease.
- Specific binding interactions were identified at the molecular level.
Conclusions:
- Molecular docking provides a basis for understanding chlorhexidine's potential antiviral effects against SARS-CoV-2.
- Further in vivo studies are needed to confirm these findings.
