Possible impact of plasma oxidation on the structure of the C-terminal domain of SARS-CoV-2 spike protein: a computational study

The recent outbreak of a novel coronavirus (SARS-CoV-2) has caused substantial public health issues worldwide. Cold atmospheric plasma (CAP) has shown its potential application in sterilization. It would be interesting to check the possible effect of CAP on the structure of the C-terminal domain of SARS-CoV-2 (SARS-CoV-2-CTD) spike protein and the interaction SARS-CoV-2-CTD with human angiotensin-converting enzyme 2 (hACE2). Therefore, we performed molecular dynamics simulations to calculate the root-mean-square deviation, root-mean-square fluctuation, principal component analysis and solvent-accessible surface area of SARS-CoV-2-CTD and the SARS-CoV-2-CTD/hACE2 complex with and without possible oxidation.

Automated summary

The recent outbreak of the novel coronavirus has caused global public health issues, and cold atmospheric plasma has shown potential for sterilization. Scientists are investigating the potential effect of CAP on the structure of SARS-CoV-2-CTD spike protein and its interaction with hACE2.