Possible impact of plasma oxidation on the structure of the C-terminal domain of SARS-CoV-2 spike protein: a computational study
Pankaj AttriCenter of Plasma Nano-interface Engineering, Kyushu University, Fukuoka 819-0395, JapanKazunori KogaCenter for Novel Science Initiatives, National Institute of Natural Science, JapanMasaharu ShirataniCenter of Plasma Nano-interface Engineering, Kyushu University, Fukuoka 819-0395, Japan
2020en
ABI
Abstract
Abstract 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.
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