The inactivation mechanism of chemical disinfection against SARS-CoV-2: From MD and DFT perspectives

Chunjian Tan, Chenshan Gao, Quan Zhou, Willem Van Driel, Huaiyu Ye, Guoqi Zhang

Research output: Contribution to journalArticleScientificpeer-review

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Abstract

Exploring effective disinfection methods and understanding their mechanisms on the new coronavirus is becoming more active due to the outbreak of novel coronavirus pneumonia (COVID-19) caused by severe acute respiratory coronavirus 2 (SARS-CoV-2). By combining molecular dynamics and first-principles calculations, we investigate the interaction mechanism of chemical agents with 3CL hydrolase of SARS-CoV-2. The radial distribution functions indicate that the biocidal ingredients are sensitive to the unsaturated oxygen atoms of 3CL hydrolase and their interactions remarkably depend on the concentration of the biocidal ingredients. Besides, we find that the adsorption performance of the active ingredients for the unsaturated oxygen atoms is superior to other styles of atoms. These computational results not only decipher the inactivation mechanism of chemical agents against SARS-CoV-2 from the molecule-level perspective, but also provide a theoretical basis for the development and application of new chemical methods with a high disinfection efficiency.

Original languageEnglish
Pages (from-to)40480-40488
Number of pages9
JournalRSC Advances
Volume10
Issue number66
DOIs
Publication statusPublished - 2020

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