Table 5.
Calculated docking scores (in Kcal/mol) and binding features for the COVID-19 drug candidates against SARS-CoV-2nsp16.
| Compound Code | Docking score (Kcal/mol) | Binding Features (Hydrogen bond) |
|---|---|---|
| Sinefungin | −7.35 | ASN6841, ASP6897, ASP6912, CYS6913 |
| 3a | −7.09 | ASN6841, LEU6898, CYS6913, MET6929 |
| 3b | −6.67 | LYS6844, ASP6897 |
| 3c | −7.16 | ASP6912, ASP6897 |
| 3d | −7.46 | LYS6844, ASP6897 |
| 3e | −7.26 | ASN6841, ASP6897 |
| 3f | −7.32 | ASP6897, ASP6912, LYS6935 |
| 3g | −7.40 | ASP6897, LYS6935 |
| 3h | −7.47 | ASN6841, ASP6897, MET6929, TYR6930 |
| 3i | −7.09 | ASN6841, GLY6871, CYS6913, ASP6928, |
| 4a | −8.65 | ASP6912, TYR6930, LYS6968, ASN6996 |
| 4b | −8.84 | ASN6841, GLY6869, ASP6897, ASN6996 |
| 4c | −8.89 | ASP6873, ASP6912, ASP6928 |