The SARS-CoV-2 helicase (non-structural protein 13, NSP13) is essential for coronaviral replication. It separates double-stranded RNA (dsRNA). Identification of small molecules that specifically target replication apparatus has indicated highest potential towards antiviral drug discovery.

We offer SARS-CoV-2 Helicase (NSP13) Targeted Library, which contains 1143 compounds with predicted activity against this vital protein. The library has been designed with receptor-based virtual screening using homology model of SARS-CoV-2 NSP13. The overall procedure included accurate flexible docking of Drug-like Green Collection into helicase active site. Final selection of compounds was made with inspection of enzyme active site’s crucial structural determinants for ligand binding, docking scores and intermolecular hydrogen bonds with key active site’s amino acid residues.

Example of complexes of ligands with NSP13,
obtained by molecular docking

The designed SARS-CoV-2 Helicase Targeted Library comprises only drug-like compounds (PAINS compounds are filtered off). The library is intended for screening projects to find new compounds with activity against SARS-CoV-2.

The summary of the SARS-CoV-2 Helicase Targeted Library characteristics (average values):

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