Table 4.
Docking score comparison.
| Sr.no | Main Protease with PDB ID | Ligand Id | Docking score (kcal/mol) |
|---|---|---|---|
| 1 | 3CLPro (6LU7) | idsan0431 | −8.5 |
| 2 | 3CLPro (6LU7) | idsan0119 | −8.1 |
| 3 | 3CLPro (6LU7) | idsan0539 | −7.8 |
| 4 | 3CLPro (6LU7) | idsan0008 | −7.3 |
| 5 | 3CLPro (6LU7) | idsan0223 | −7.2 |
| 6 | 3CLPro (6LU7) | idsan0029 | −7.1 |
| 7 | 3CLPro (6LU7) | idsan0240 | −7.1 |
| 8 | 3CLPro (6LU7) | idsan0344 | −7.1 |
| 9 | 3CLPro (6LU7) | idsan0146 | −7.0 |
| 10 | 3CLPro (6LU7) | idsan0410 | −6.7 |
| 11 | 3CLPro (6LU7) | Entecavir | −7.4 |
| 12 | 3CLPro (6LU7) | Dolutegravir | −6.9 |
| 13 | 3CLPro (6LU7) | Efavirenz | −6.8 |
| 14 | 3CLPro (6LU7) | Atazanavir* | −6.8 |
| 15 | 3CLPro (6LU7) | Abacavir | −6.6 |
| 16 | 3CLPro (6LU7) | Ripivirine | −6.6 |
| 17 | 3CLPro (6LU7) | ritonavir* | −6.6 |
| 18 | 3CLPro (6LU7) | Remdesivir | −5.5 |
Ligand id indicates novel molecules generated after fine tunning. HIV drugs indicated with *.