The SARS-CoV-2 nonstructural protein 14 (NSP14) is bifunctional protein with a proofreading and methylase activity and is essential in coronavirus biology. The NSP14 contains 3′-to-5′ exoribonuclease (ExoN) and guanine-N7-methyltransferase (N7-MTase) domains. Identification of small compounds that specifically target NSP14 is promising for anti-coronavirus drug discovery.

We offer SARS-CoV-2 Nonstructural Protein 14 (NSP14) Targeted Library, which contains 1447 compounds. The library has been designed with receptor-based virtual screening using homology model of SARS-CoV-2 NSP14. The overall procedure included accurate flexible docking of Drug-like Green Collection into exoribonuclease (ExoN) and guanine-N7-methyltransferase (N7-MTase) active sites. Final selection of compounds was made with inspection of enzyme active sites crucial structural determinants for ligand binding, docking scores and intermolecular hydrogen bonds with key active site’s amino acid residues. As a result 736 and 739 compounds that have strong affinity with the ExoN and N7-MTase active sites respectively were selected.

Example of complexes of ligands with NSP14 ExoN (A) and N7-MTase domains (B),
obtained by molecular docking

The designed SARS-CoV-2 Nonstructural Protein 14 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 Nonstructural Protein 14 Targeted Library characteristics (average values):

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