In silico comparison of spike protein-ACE2 binding affinities across species; significance for the possible origin of the SARS-CoV-2 virus

  title={In silico comparison of spike protein-ACE2 binding affinities across species; significance for the possible origin of the SARS-CoV-2 virus},
  author={Sakshi Piplani and Puneet Kumar Singh and David A. Winkler and Nikolai Petrovsky},
  journal={arXiv: Biomolecules},
Important: e-prints posted on arXiv are not peer-reviewed by arXiv; they should not be relied upon without context to guide clinical practice or health-related behavior and should not be reported in news media as established information without consulting multiple experts in the field. 
In silico comparison of SARS-CoV-2 spike protein-ACE2 binding affinities across species and implications for virus origin
It is shown that the earliest known SARS-CoV-2 isolates were surprisingly well adapted to bind strongly to human ACE2, helping explain its efficient human to human respiratory transmission.
The SARS-CoV-2 Spike protein has a broad tropism for mammalian ACE2 proteins
It is demonstrated that, in addition to human ACE2, the Spike glycoprotein of SARS-CoV-2 has a broad host tropism for mammalian ACE2 receptors, despite divergence in the amino acids at the Spike receptor binding site on these proteins.
An open debate on SARS-CoV-2's proximal origin is long overdue
The search for SARS-CoV-2's origin should include an open and unbiased inquiry into a possible laboratory origin, given the immense social and economic impact of this pandemic.
Molecular Dynamics Studies on the Structural Characteristics for the Stability Prediction of SARS-CoV-2
In this study, Korean mutants for spike protein (D614G and D614A-C terminal domain, L455F and F456L-RBD, and Q787H-S2 domain) were investigated in patients and the stability analysis through RBD distance among each spike protein chain and the binding free energy calculation between spike protein and ACE2 were performed.
Quantitative Interpretations of Energetic Features and Key Residues at SARS Coronavirus Spike Receptor-Binding Domain and ACE2 Receptor Interface
The present results indicate that at least from the energetic point of view such E484 mutation may have beneficial effects on ACE2 binding, and the present study provides a systematical understanding of the binding features of SARS-CoV-2 RBD with ACE2 acceptor.
Molecular Dynamics Studies on the Structural Stability Prediction of SARS-CoV-2 Variants Including Multiple Mutants
It is suggested that the conformational stability of the spike protein is the one of the important determinants for the differences in viral infectivity among variants, including multiple mutants.
SARS-CoV-2 structural coverage map reveals state changes that disrupt host immunity
A novel, one-stop visualization summarizing what is — and is not — known about the 3D structure of the viral proteome, and proposing mechanisms by which the virus may enter immune cells, sense the cell type, then switch focus from viral reproduction to disrupting host immune responses.
Should we discount the laboratory origin of COVID-19?
This paper presents a new construct called WIV Wuhan Institute of Virology Transmembrane serine protease (WIV) that has shown the ability to cleavage Furin during angiotensin-converting activity and to bind to Receptor binding motifs.
Computational, Experimental, and Clinical Evidence of a Specific but Peculiar Evolutionary Nature of (COVID-19) SARS-CoV-2
The shell disorder models suggest that a pangolin-CoV strain may have entered the human population in 2017 or before as an attenuated virus, which could explain why SARS- coV is found to be highly adapted to humans.
Molecular Basis of SARS-CoV-2 Infection and Rational Design of Potential Antiviral Agents: Modeling and Simulation Approaches
This Review focuses on how in silico studies have contributed to the understanding of the SARS-CoV-2 infection mechanism and the proposal of novel and original agents to inhibit the viral key functioning, and demonstrates that molecular modeling and simulation represent an effective approach to gather information on key biological processes and thus guide rational molecular design strategies.