SARS-CoV-2 Protein Target Sites and Predicted Ligands for Molecular Probes

Three SARS-CoV-2 viral proteins are studied: the main protease, the 2′-O-RNA methyltransferase, and the nucleocapsid (N) protein. The work, authored by Suhasini M. Iyengar and last updated in June 2026, identifies key electrostatic couplings and alternative binding sites for these proteins. From in silico screening, ligands with predicted affinity for secondary and catalytic sites are reported.

Use Cases

• Identifying alternative drug binding sites based on predicted secondary recognition pockets in the main protease.
• Screening compound libraries for ligands targeting the catalytic core of the RNA methyltransferase.
• Designing molecular probes based on predicted high-affinity ligands for the nucleocapsid protein.
• Studying protein-ligand interactions for the main protease using predicted active residue clusters.

Strengths

• Focuses on three key SARS-CoV-2 target proteins with detailed mechanistic analysis.
• Reports specific ligands predicted to have high affinity for identified alternative sites.
• Released under a permissive CC-BY-4.0 license, allowing for broad reuse.

Limitations

• The dataset is a 7.0 MB DOCX file; the underlying data structure and column definitions are unknown.
• Row count is unknown, which may limit suitability assessment for quantitative analysis.
• Description metadata is limited; actual data quality requires manual inspection after download.

Provenance

Source

figshare

Collection Method

Computational study using Partial Order Optimum Likelihood (POOL) analysis and in silico screening.

Freshness

Last updated 2026-06-02 13:23:05; freshness should be verified.