Table 3A.
Molecular docking data represented in terms of binding energy (ΔG) in Kcal/mole for viral target proteins with drug ligands.
Sr. No | Drug | Binding energy ΔG(Kcal/Mol) |
||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
6M03 | 6LU7 | 6Y84 | 6W4b | 6VSBA | 6VSBB | 6VSBC | 2GHV | 6VXS | 6W75A | 6W75C | 6W75B | 6W75D | ||
1 | Ritonavir | −7.2 | −6.6 | −8.7 | −5.8 | −6.2 | −5.6 | −7 | −7.6 | −6.3 | −7.3 | −7.2 | −6.1 | −7.3 |
2 | Lopinavir | −7.3 | −5.9 | −9.9 | −6.4 | −6.9 | −6.2 | −6.6 | −7.1 | −7.9 | −6.9 | −7.3 | −6.5 | −6.9 |
3 | Remdesivir | −7.8 | −7.2 | −9.4 | −6.2 | −6.5 | −6.8 | −6.2 | −6.9 | −6.9 | −6.9 | −7.6 | −7 | −6.9 |
4 | Oseltamivir | −6.1 | −5.2 | −6.6 | −4.3 | −5.3 | −6 | −5.4 | −5.8 | −5.7 | −5.7 | −6.2 | −5.6 | −5.7 |
5 | Ribavirin | −6 | −6.3 | −8.2 | −5.6 | −5.5 | −5.5 | −5.4 | −6.5 | −6.2 | −6.6 | −6.6 | −5.9 | −6.6 |
6 | Mycophenolic acid | −6.4 | −6.4 | −8 | −5.3 | −4.7 | −4.8 | −5.4 | −6.6 | −6.3 | −6.5 | −6.9 | −6.3 | −6.5 |
7 | Chloroquine | −6.5 | −5.4 | −7.8 | −5.2 | −4.8 | −5.4 | −4.8 | −5.4 | −6.4 | −6.7 | −7.1 | −5.9 | −6.7 |
8 | Hydroxychloroquine | −6.1 | −5.6 | −7.9 | −5.5 | −5.8 | −5.6 | −5.5 | −5.8 | −5.8 | −6.5 | −7 | −6.4 | −6.5 |
9 | Pemirolast | −7.7 | −6.4 | −8.2 | −6.5 | −6.6 | −6.2 | −6.3 | −6.7 | −7.6 | −6.7 | −6.9 | −6.4 | −6.7 |
10 | Eriodictyol | −7.4 | −6.7 | −8.8 | −6.5 | −7 | −6.7 | −7.6 | −7.3 | −7.8 | −7.5 | −7.5 | −7 | −7.5 |
11 | Isoniazid | −4.8 | −4.6 | −5.6 | −4.4 | −5 | −4.4 | −5 | −5.1 | −5 | −5.2 | −5.1 | −4.8 | −5.2 |