Table 2.
Calculated docking scores (in Kcal/mol) and binding features for the COVID-19 drug candidates against SARS-CoV-2RdRp.
| Compound Code | Docking score (Kcal/mol) | Binding Features (Hydrogen bond) |
|---|---|---|
| Remdesivir | −6.77 | GLU167, ASP618, LYS621& LYS798 |
| 3a | −6.39 | LYS621 |
| 3b | −6.43 | LYS621, TYR619 |
| 3c | −6.32 | ARG553, ARG555, LYS621 |
| 3d | −7.04 | ARG555, THR556 |
| 3e | −6.54 | ARG555 |
| 3f | −6.84 | ARG555, ASP618 |
| 3g | −7.12 | ARG555, ASP618 |
| 3h | −7.00 | ARG553, ARG555, ASP623 |
| 3i | −6.95 | ARG555 |
| 4a | −7.99 | GLN444, ASN552, LYS798, |
| 4b | −8.40 | LYS545, ARG555, LYS621 |
| 4c | −8.75 | ARG553, TYR619, ASP623, ARG624 |