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This study aims to assess how mutations in the SARS-CoV-2 spike RBD affect its interaction with human ACE2.

April 3, 2026PLoS ONEOpen Access

Computational prediction of binding affinity and structural impact of three Pakistani SARS-CoV-2 spike RBD variants on human ACE2 interaction

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Computational analysis reveals binding affinities of SARS-CoV-2 variants with hACE2, suggesting implications for viral transmission.

This study aims to assess how mutations in the SARS-CoV-2 spike RBD affect its interaction with human ACE2.
Retrieval of mutations in the spike RBD from the GISAID database.
Structure prediction using ColabFold2.
Protein-protein docking with HADDOCK.
Interaction analysis using PyMOL.
Binding affinity calculation via Prodigy server.
The mutated hCoV-12471804 variant shows 202 interactions with hACE2.
It has a low Z-score of –2.1 and increased buried surface area of 4066.4 ± 55.9.
The binding affinity for hACE2 is determined to be –21.3 kcal/mol.

Usama et al. (2026) studied this question.

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April 3, 2026PLoS ONEOpen Access

View Full Paper

Ask AI

Bookmark

Authors

Computational analysis reveals binding affinities of SARS-CoV-2 variants with hACE2, suggesting implications for viral transmission.

This study aims to assess how mutations in the SARS-CoV-2 spike RBD affect its interaction with human ACE2.
Retrieval of mutations in the spike RBD from the GISAID database.
Structure prediction using ColabFold2.
Protein-protein docking with HADDOCK.
Interaction analysis using PyMOL.
Binding affinity calculation via Prodigy server.
The mutated hCoV-12471804 variant shows 202 interactions with hACE2.
It has a low Z-score of –2.1 and increased buried surface area of 4066.4 ± 55.9.
The binding affinity for hACE2 is determined to be –21.3 kcal/mol.

Usama et al. (2026) studied this question.

View Full Paper

Ask AI

Bookmark