Antiviral Essential Oil Components Against SARS-CoV-2 in Pre-procedural Mouth Rinses for Dental Settings During COVID-19: A Computational Study

Pradeep Kumar Yadalam; Kalaivani Varatharajan; K Rajapandian; Priyanka Chopra; Deepavalli Arumuganainar; Thilgavathi Nagarathnam; Honglae Sohn; Thirumurthy Madhavan

doi:10.3389/fchem.2021.642026

Antiviral Essential Oil Components Against SARS-CoV-2 in Pre-procedural Mouth Rinses for Dental Settings During COVID-19: A Computational Study

Front Chem. 2021 Mar 29:9:642026. doi: 10.3389/fchem.2021.642026. eCollection 2021.

Authors

Pradeep Kumar Yadalam¹, Kalaivani Varatharajan², K Rajapandian², Priyanka Chopra³, Deepavalli Arumuganainar⁴, Thilgavathi Nagarathnam¹, Honglae Sohn⁵, Thirumurthy Madhavan⁶

Affiliations

¹ Adhiparashakthi Dental College and Hospital, Melmaruvathur, India.
² Department of Periodontics, SRM Kattankulathur Dental College and Hospital, SRM Institute of Science and Technology, Chennai, India.
³ Faculty of Dental Sciences, SGT University, Gurugram, India.
⁴ Ragas Dental College and Hospital, Chennai, India.
⁵ Department of Chemistry and Department of Carbon Materials, Chosun University, Gwangju, South Korea.
⁶ Department of Genetic Engineering, Computational Biology Lab, School of Bioengineering, SRM Institute of Science and Technology, Chennai, India.

Abstract

COVID-19 mainly spreads through cough or sneeze droplets produced by an infected person. The viral particles are mostly present in the oral cavity. The risk of contracting COVID-19 is high in the dental profession due to the nature of procedures involved that produce aerosols. Along with other measures to limit the risk of infection, pre-procedural mouth rinses are beneficial in reducing the viral particles in the oral cavity. In this study, the antiviral efficacy of essential oil components has been determined specifically against SARS-CoV-2 by molecular docking and conceptual DFT approach. Based on the binding affinities of the components against the receptor binding domain of the S1 glycoprotein, cuminal, carvacrol, myrtanol, and pinocarveol were found to be highly active. The molecular descriptor values obtained through conceptual DFT also indicated the above-mentioned components to be active based on the correlation between the structure and the activity of the compounds. Therefore, pre-procedural mouth rinses with these components included may be specifically suitable for dental procedures during the COVID-19 period.

Keywords: COVID-19; SARS-CoV-2; antiviral; conceptual DFT; dental; molecular docking; pre-procedural mouth rinse.