An outbreak of COVID-19 (coronavirus disease 2019) occurred in Wuhan and it has rapidly spread to almost all parts of the world. For severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), RNA-dependent RNA polymerase (RdRP, RDR or RNA replicase) is an important enzyme that catalyzes the replication of RNA from RNA template and is an attractive therapeutic target.

OTAVAchemicals offers SARS-CoV-2 RNA-dependent RNA Polymerase (RdRp) Targeted Library, which contains 1017 compounds with predicted activity against SARS-CoV-2 RdRp. The library has been designed with receptor-based virtual screening using crystal structure of SARS-CoV-2 RdRp (PDB ID: 6M71). The overall procedure included accurate flexible docking of Drug-like Green Collection into site formed by fingers domain, thumb domain and palm domain. 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 RdRp,
obtained by molecular docking

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

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