Issue 66, 2020

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

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.

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

Associated articles

Supplementary files

Article information

Article type
Paper
Submitted
04 Aug 2020
Accepted
28 Sep 2020
First published
06 Nov 2020
This article is Open Access
Creative Commons BY-NC license

RSC Adv., 2020,10, 40480-40488

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

C. Tan, C. Gao, Q. Zhou, W. Van Driel, H. Ye and G. Zhang, RSC Adv., 2020, 10, 40480 DOI: 10.1039/D0RA06730J

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