Table 4 Binding energies of Ligands docked against Mpro, Plp, RdRp, helicase, and NendoU of SARS-Cov-2
S. No. | Ligands | Binding affinity (kcal/mol) | ||||
|---|---|---|---|---|---|---|
NSP5/MPro | NSP3/PLp | NSP12/RdRp | NSP13/Helicase | NSP15/NendoU | ||
1. | 4-O-(6-Galloylglucoside) | −7.8 | −6.8 | −8.9 | −9.1 | −7.5 |
2. | Epigallocatechin-gallate | −7.7 | −5.9 | −8.5 | −8.5 | −6.9 |
3. | 3-O-(6-Galloylglucoside) | −8.4 | −6.6 | − 8.4 | − 9.0 | − 6.8 |
4. | Epicatechin-gallate | − 8.4 | − 6.1 | − 8.3 | − 8.4 | − 7.2 |
5. | 3-Glucogallic-acid | − 6.7 | − 5.6 | − 7.1 | − 7.9 | − 7.0 |
6. | Epicatechin | − 7.1 | −6.0 | − 7.1 | − 7.6 | − 6.8 |
7. | Epigallocatechin | − 6.9 | − 5.7 | − 7.1 | -7.3 | − 6.7 |
8. | 3-O-Methyl-gallic-acid | −5.4 | −4.8 | − 6.2 | − 6.1 | − 5.2 |
9. | Gallic-acid | − 5.6 | −4.6 | − 5.9 | − 5.9 | −5.0 |
10. | 3-O-Dodecanoyl(3-lauroylgallic-acid) | −5.3 | −4.5 | −5.8 | − 6.4 | − 5.7 |
11. | Lauryl-gallate | − 5.4 | −4.1 | − 5.5 | − 6.1 | −5.5 |
12. | Octyl gallate | −5.8 | −5.0 | − 5.1 | − 6.6 | −5.7 |
13. | 4-o-Methylgallic-acid | −5.1 | −4.6 | −5.0 | − 6.0 | − 5.1 |
Control drugs | ||||||
14. | Dexamethasone | −6.8 | −6.4 | −7.5 | − 8.0 | − 7.1 |
15. | Remdesivir | −7.9 | −6.5 | − 7.3 | − 7.4 | − 6.7 |
16. | Hydroxychloroquine | − 6.3 | −5.0 | −6.1 | − 6.8 | − 5.8 |