Virtual Screening and Inhibition of Middle East Respiratory Syndrome Coronavirus Replication by Targeting Papain-like Protease

Infection by the emerging, potentially zoonotic Middle East Respiratory Syndrome Coronavirus (MERS-CoV) presents a severe health hazard to humans and is often fatal. Given the lack of particular medicines against MERS-CoV, drug discovery studies are needed to bridge this knowledge gap. In this study, we introduce virtual screening-guided identification of MERS-CoV Papain-like Protease (PLpro)-binding drugs. After a two-step virtual screening method, enzyme assays and antiviral testing with a MERS-CoV plaque reduction assay were used to further investigate the five compounds with the highest computational score. The top five screened compounds showed a 10.2–40