Characterization of the NiRAN domain from RNA-dependent RNA polymerase provides insights into a potential therapeutic target against SARS-CoV-2
Fig 4
The binding and molecular interactions of the best five predicted nucleotidyl transferase inhibitors at the active site of CoV-2-RdRp NiRAN.
The computationally directed binding of- (A) 65482; (B) 122108; (C) 135659024; (D) 4534; and (E) 23673624; within the active site pocket. (Blue indicates positively charged regions, red indicates negatively charged regions and green indicates neutral regions, grey indicates regions beyond GTP-binding pocket). The molecular interactions between the inhibitors and the active site pocket reveal H-bonds, salt bridges and pi-pi interactions- (A’) 65482; (B’) 122108; (C’) 135659024; (D’) 4534; (E’) 23673624. Of note, the best predicted inhibitor- 65482 presents all the aforementioned molecular interactions.