Table 4.
Chemical structure, name, docking or binding score, binding free energy, platform, and Protein Data Bank ID for best-reported drug candidates against PLpro and other nsps of SARS-CoV-2.
| Entry no. | Compound | Docking/binding score (kcal/mol) | Binding free energy (MM-GBSA) (kcal/mol) | Platform (protein; Protein Data Bank ID) | Refs |
|---|---|---|---|---|---|
| 1 |
 Ivermectin B1a |
−8.3 | – | Autodock (PLpro; 6W9C) | 49 |
| 2 |
 GRL-0667 |
−7.0 | – | Autodock (PLpro; self-developed model) | 50 |
| 3 |
 Raltegravir |
−8.3 | – | Autodock; SwissDock; GROMACS (nsp16; 6W4H) | 51 |
| 4 |
 Maraviroc |
−9.73 | – | Autodock; SwissDock; GROMACS (nsp16; 6W4H) | 51 |