A Multiscale and Comparative Model for Receptor Binding of 2019 Novel Coronavirus and the Implication of its Life Cycle in Host Cells.

BioRxiv : the Preprint Server for Biology
Zhaoqian Su, Yinghao Wu

Abstract

The respiratory syndrome caused by a new type of coronavirus has been emerging from China and caused more than one million death globally since December 2019. This new virus, called severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) uses the same receptor called Angiotensin-converting enzyme 2 (ACE2) to attack humans as the coronavirus that caused the severe acute respiratory syndrome (SARS) seventeen years ago. Both viruses recognize ACE2 through the spike proteins (S-protein) on their surfaces. It was found that the S-protein from the SARS coronavirus (SARS-CoV) bind stronger to ACE2 than SARS-CoV-2. However, function of a bio-system is often under kinetic, rather than thermodynamic, control. To address this issue, we constructed a structural model for complex formed between ACE2 and the S-protein from SARS-CoV-2, so that the rate of their association can be estimated and compared with the binding of S-protein from SARS-CoV by a multiscale simulation method. Our simulation results suggest that the association of new virus to the receptor is slower than SARS, which is consistent with the experimental data obtained very recently. We further integrated this difference of association rate between virus and receptor into...Continue Reading

Citations

May 21, 2020·Naunyn-Schmiedeberg's Archives of Pharmacology·Maryam RameshradHossein Hosseinzadeh
Oct 31, 2020·Frontiers in Immunology·Khalil KhalafMariusz Kaczmarek
Jun 5, 2021·Inflammation Research : Official Journal of the European Histamine Research Society ... [et Al.]·Nohora Cristina Ayola-SerranoSadeq Quraishi

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Methods Mentioned

BETA
surface plasma resonance
x-ray crystallography

Software Mentioned

TASSER
COTH

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