Yadalam Pradeep Kumar, Varatharajan Kalaivani, Rajapandian K, Chopra Priyanka, Arumuganainar Deepavalli, Nagarathnam Thilgavathi, Sohn Honglae, Madhavan Thirumurthy
Adhiparashakthi Dental College and Hospital, Melmaruvathur, India.
Department of Periodontics, SRM Kattankulathur Dental College and Hospital, SRM Institute of Science and Technology, Chennai, India.
Front Chem. 2021 Mar 29;9:642026. doi: 10.3389/fchem.2021.642026. eCollection 2021.
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.
新冠病毒主要通过感染者咳嗽或打喷嚏产生的飞沫传播。病毒颗粒大多存在于口腔中。由于牙科操作会产生气溶胶，牙科行业感染新冠病毒的风险很高。除了采取其他措施限制感染风险外，术前漱口有助于减少口腔中的病毒颗粒。在本研究中，通过分子对接和概念性密度泛函理论方法，具体测定了精油成分对严重急性呼吸综合征冠状病毒2（SARS-CoV-2）的抗病毒效果。基于这些成分与S1糖蛋白受体结合域的结合亲和力，发现孜然芹酚、香芹酚、桃金娘醇和松樟醇具有高活性。通过概念性密度泛函理论获得的分子描述符值也表明，基于化合物结构与活性之间的相关性，上述成分具有活性。因此，含这些成分的术前漱口液可能特别适用于新冠疫情期间的牙科操作。
