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Three-Dimensional Structural Stability and Local Electrostatic Potential at Point Mutations in Spike Protein of
Svetlana H Hristova1, Alexandar M Zhivkov2
1Department of Medical Physics and Biophysics, Medical Faculty, Medical University-Sofia, Zdrave Street 2, 1431 Sofia, Bulgaria.
International Journal of Molecular Sciences
|February 24, 2024
Summary
Point mutations in the SARS-CoV-2 spike protein
Area of Science:
- Virology and Molecular Biology
- Biophysics
- Computational Biology
Background:
- The contagiousness of SARS-CoV-2 is linked to the electrostatic interaction between its spike (S) protein and the ACE2 receptor on host cells.
- Mutations in the S-protein's receptor-binding domain (RBD) can alter this interaction, potentially affecting viral transmissibility.
Purpose of the Study:
- To investigate how point mutations impact the electrostatic potential and 3D stability of the SARS-CoV-2 S1-subunit.
- To determine if these electrostatic changes influence the S-protein's binding affinity to the ACE2 receptor.
Main Methods:
- Selection of 15 mutants with varied amino acid properties at the RBD-ACE2 interface.
- Reconstruction of the 3D structure of the S1-subunit for wild-type and mutant strains.
- Computation of Gibbs free energy of folding, isoelectric point, and pH-dependent surface electrostatic potential using protein electrostatics programs.
Main Results:
- Point mutations were shown to alter the local electrostatic potential around the mutated residues.
- These alterations in electrostatic potential can influence the association strength between the S-protein and the ACE2 receptor.
- The study identified a correlation between electrostatic changes and potential alterations in viral infectivity and transmissibility.
Conclusions:
- Computational analysis of electrostatic potential changes in the S1-subunit can predict the relative infectivity and transmissibility of SARS-CoV-2 mutants.
- This approach offers a method for forecasting the behavior of new viral variants based on their S-protein structure and electrostatics.
Keywords:
ACE2 receptorS-proteinSARS-CoV-2contagiousnesscoronavirus variantsfolding energyisoelectric pointpoint mutationsprotein electrostaticssurface electric potentialMore Related Videos
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