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Computational Prediction of Mutational Effects on SARS-CoV-2 Binding by Relative Free Energy Calculations
Junjie Zou1, Jian Yin1, Lei Fang1
1Shenzhen Jingtai Technology Co., Ltd. (XtalPi), 4F, No. 9 Hualian Industrial Zone, Dalang Street, Longhua District, Shenzhen, China, 518000.
Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) binds human angiotensin-converting enzyme 2 (ACE2) with greater affinity than SARS-CoV. This enhanced binding explains SARS-CoV-2's infectious ability and aids antiviral drug design.
Area of Science:
- Virology
- Computational Biology
- Structural Biology
Background:
- Coronaviruses infect humans via binding to human receptor proteins.
- Both SARS-CoV-2 and SARS-CoV use angiotensin-converting enzyme 2 (ACE2) as an entry receptor.
Purpose of the Study:
- To investigate the binding affinity between SARS-CoV-2 and ACE2.
- To understand the physical basis of viral infectious ability.
Main Methods:
- Computational alanine scanning mutagenesis was used.
- Relative free energy calculations were performed on protein-protein interfaces.
Main Results:
- SARS-CoV-2 exhibits greater binding affinity to ACE2 compared to SARS-CoV.
- Mutations in SARS-CoV-2 contribute to enhanced binding.
Conclusions:
- The increased binding affinity of SARS-CoV-2 to ACE2 is a key factor in its infectiousness.
- Findings provide insights for designing effective antiviral drugs.
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