Fig. 6.
Binding modes of top hit drugs (A) ceftaroline fosamil and (B) telaprevir in the active site of SARS-CoV-2 Mpro. The top panel indicates the 2D structures of the drugs. The middle panel represents the binding of drugs at subsites S1, S1′, S2, and S3 of SARS-CoV-2 Mpro. Ceftaroline fosamil and telaprevir are shown in stick form in green and orange, respectively. The lower panel demonstrates the 2D diagram of various molecular interactions exhibited by the drugs with SARS-CoV-2 Mpro. Ligands are represented as purple sticks while interacting amino acids are in orange sticks. Hydrogen bond interactions are indicated in dotted green lines with a distance measure between the hydrogen bond acceptor and donor atoms.