Abstract
Coronavirus disease 2019 (COVID-19) is caused by a novel coronavirus (SARS-CoV-2) and represents the causative agent of a potentially fatal disease that is a public health emergency of international concern. Coronaviruses, including SARS-CoV-2, encode an envelope (E) protein, which is a small, hydrophobic membrane protein; the E protein of SARS-CoV-2 shares a high level of homology with severe acute respiratory syndrome coronavirus (SARS-CoV). In this study, we provide insights into the function of the SARS-CoV-2 E protein channel and the ion and water permeation mechanisms using a combination of in silico methods. Based on our results, the pentameric E protein promotes the penetration of cation ions through the channel. An analysis of the potential mean force (PMF), pore radius and diffusion coefficient reveals that Leu10 and Phe19 are the hydrophobic gates of the channel. In addition, the pore exhibits a clear wetting/dewetting transition with cation selectivity under transmembrane voltage, indicating that it is a hydrophobic voltage-dependent channel. Overall, these results provide structure-based insights and molecular dynamic information that are needed to understand the regulatory mechanisms of ion permeability in the pentameric SARS-CoV-2 E protein channel.
Highlights
COVID-19 is a severe and highly contagious respiratory illness that was first reported in early December 2019
The simulation system was set as a 11 nm × 11 nm × 12 nm cubic box in CHARMM-GUI (Jo et al, 2008), comprising the whole pentameric E protein, 330 lipid molecules, and ∼30,000 TIP3P water molecules, with a concentration of 0.15M Na+ and
Our simulation results reveal that the pentameric severe acute respiratory syndrome (SARS)-CoV-2 E protein is a voltage-dependent hydrophobic channel with monovalent cation selectivity
Summary
COVID-19 is a severe and highly contagious respiratory illness that was first reported in early December 2019. As of August, 2020, 10s of millions of cases have been confirmed, and 100s of 1000s have died. The World Health Organization (WHO) announced a global pandemic of COVID-19 in March 2020. In addition to the hazards of the disease itself, it has led to substantial turbulence in international financial markets and may cause serious consequences. COVID-19 is a disease caused by a new coronavirus named SARS-CoV-2. Researchers have speculated that the virus originated from bats and was transmitted to humans through an intermediate host (some type of wildlife). General malaise, dry cough, shortness of breath, and respiratory distress. Similar diseases, including severe acute respiratory syndrome (SARS) and middle east respiratory
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