An Updated Review of Computer-Aided Drug Design and Its Application to COVID-19

Figure 4

Macromolecular target structures of SARS-CoV-2. (a) X-ray crystal structure of the SARS-CoV-2 main protease in complex with an inhibitor N3 (PDB ID: 7BQY). (b) Crystal structure of Nsp12 (RdRp) bound to triphosphate form of remdesivir (PDB ID: 7BV2). (c) Crystal structure of the SARS-CoV-2 papain-like protease in complex with peptide inhibitor VIR250 (PDB ID: 6WUU). (d) Crystal structure of Nsp15 endoribonuclease from SARS-CoV-2 in complex with potential repurposing drug tipiracil (PDB ID: 6WXC). (e) Crystal structure of the SARS-CoV-2 helicase (PDB ID: 6ZSL). (f) Crystal structure of Nsp16 (2-O-methyltransferase) from SARS-CoV-2 in complex with sinefungin. The secondary structure elements—helices, sheets, and loops—are colored in red, cyan, and grey, respectively, and the bound inhibitors are rendered as a ball-and-stick model.