Table 8.
The binding scores of the docked ligands in COVID-19 active sites by using iGEMDOCK program.
| Ligands | COVID-19 viruses | Interaction energies (kcal/mol) | EH-bond | EVDW | EElectrost |
|---|---|---|---|---|---|
| SA | 6LU7 | -66.94 | -24.62 | -40.00 | -2.31 |
| 6M03 | -62.65 | -29.92 | -30.96 | -1.76 | |
| 6W63 | -63.75 | -17.44 | -40.32 | 5.98 | |
| 7BTF | -67.52 | -24.58 | -37.23 | -5.71 | |
| L-PGA | 6LU7 | -70.98 | -26.75 | -42.75 | -1.48 |
| 6M03 | -72.39 | -27.49 | -44.50 | -0.40 | |
| 6W63 | -81.44 | -33.84 | -46.82 | -0.77 | |
| 7BTF | -73.58 | -17.06 | -54.24 | -2.27 | |
| N-PTA | 6LU7 | -55.68 | -3.5 | -52.18 | 0 |
| 6M03 | -55.39 | -3.5 | -51.89 | 0 | |
| 6W63 | -59.68 | -8.20 | -51.48 | 0 | |
| 7BTF | -74.50 | -9.59 | -64.90 | 0 | |
| ACPS | 6LU7 | -100.70 | -31.64 | -65.02 | -4.03 |
| 6M03 | -76.77 | -30.64 | -46.12 | 0 | |
| 6W63 | -93.68 | -26.70 | -60.11 | -6.86 | |
| 7BTF | -99.01 | -22.93 | -74.02 | -2.04 | |
| KDH | 6LU7 | -135.65 | -37.18 | -98.47 | 0 |
| 6M03 | -121.67 | -41.57 | -80.09 | 0 | |
| 6W63 | -122.12 | -27.79 | -94.33 | 23.36 | |
| 7BTF | -129.13 | -58.71 | -70.42 | 0 | |
| SeM | 6LU7 | -67.76 | -30.09 | -37.67 | 0 |
| 6M03 | -62.86 | -25.34 | -37.51 | 0 | |
| 6W63 | -71.49 | -24.18 | -44.99 | -2.31 | |
| 7BTF | -81.87 | -27.86 | -49.99 | -4.00 |