Table 6 The non-bonded interaction energy between proteins and ligands (kJ/mol)
Protein-ligand complex | Coul | Vdw | Total interaction energy |
|---|---|---|---|
Mpro-inhibitor 11a | − 67.2 ± 6.6 | − 168.7 ± 10.0 | − 235.9 ± 12.0 |
Mpro-emetine | − 23.9 ± 2.2 | − 174.7 ± 2.5 | − 198.7 ± 3.3 |
DDP4-omarigliptin | − 86.6 ± 11.0 | − 133.3 ± 2.7 | − 219.9 ± 11.3 |
DDP4-emetine | − 27.0 ± 5.9 | − 108.8 ± 6.4 | − 135.8 ± 8.7 |