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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.

SUBMITTER: Tan C

PROVIDER: S-EPMC9057723 | biostudies-literature | 2020 Nov

REPOSITORIES: biostudies-literature

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

Tan Chunjian C Gao Chenshan C Zhou Quan Q Van Driel Willem W Ye Huaiyu H Zhang Guoqi G

RSC advances 20201106 66

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 t ...[more]

PMID: 35520849

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Project description:Individuals who get involved in the disinfection of public settings using sodium hypochlorite might suffer adverse health effects. However, scarce information is available on the potential oxidative stress damage caused at low concentrations typically used for disinfection. We aimed to assess whether exposure to sodium hypochlorite during the COVID-19 pandemic causes oxidative stress damage in workers engaged in disinfection tasks. 75 operators engaged in the disinfection of public places were recruited as the case group, and 60 individuals who were not exposed to disinfectant were chosen as the control group. Spot urine samples were collected before (BE) and after exposure (AE) to disinfectants in the case group. Likewise, controls provided two spot urine samples in the same way as the case group. Urinary malondialdehyde (MDA) levels were quantified by forming thiobarbituric acid reactive substances in the urine. In addition, the concentration of 8-hydroxy-2'-deoxyguanosine (8-OHdG) in the urine was determined using an ELISA kit. Results showed significant differences in the urinary levels of oxidative stress markers, where median 8-OHdG (AE case: 3.84 ± 2.89 μg/g creatinine vs AE control 2.54 ± 1.21 μg/g creatinine) and MDA (AE case: 169 ± 89 μg/g creatinine vs AE control 121 ± 47 μg/g creatinine) levels in case group AE samples were 1.55 and 1.35-times higher than the control group AE samples (P < 0.05), respectively. Besides, urinary levels of oxidative stress markers in AE samples of the case group were significantly higher than in BE samples (8-OHdG BE 3.40 ± 1.95 μg/g creatinine, MDA BE 136 ± 51.3 μg/g creatinine, P < 0.05). Our results indicated that exposure to even low levels of sodium hypochlorite used in disinfection practices might cause oxidative stress related damage. With this in mind, implementing robust protective measures, such as specific respirators, is crucial to reduce the health burdens of exposure to disinfectants.

Dataset Information

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

Publications

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

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