2′-O-methyltransferase (2′-O-MTase, non-structural protein 16, nsp16) provides the viral mRNA with the ability to camouflage and obscure itself from the host cell, thus preventing recognition and activation of the host immune response which is essential for successful viral infection. Therefore, this protein can act as potential drug target for the SARS-CoV-2.

OTAVAchemicals offers SARS-CoV-2 2′-O-methyltransferase (NSP16) Targeted Library, which contains 976 compounds with predicted activity against SARS-CoV-2 NSP16. The library has been designed with receptor-based virtual screening using crystal structure of SARS-CoV-2 2′-O-MTase (PDB ID: 6WKQ). The overall procedure included accurate flexible docking of Drug-like Green Collection into methyltransferase catalytic 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 NSP16,
obtained by molecular docking

The designed SARS-CoV-2 NSP16 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 NSP16 Targeted Library characteristics (average values):

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