Table 3.
Calculated docking scores (in Kcal/mol) and binding features for the COVID-19 drug candidates against SARS-CoV-2 Spike protein S1.
| Compound Code | Docking score (Kcal/mol) | Binding Features (Hydrogen bond) |
|---|---|---|
| Ceftazidime | −6.36 | LYS403, GLY504, TYR505 |
| 3a | −5.23 | ARG408 |
| 3b | −5.58 | ASP406, GLN409, VAL417, TYR453, GLY496 |
| 3c | −5.71 | LYS403, ARG408, VAL417 |
| 3d | −6.07 | LYS403, ARG408 |
| 3e | −5.72 | LYS403, ASP406, GLY496 |
| 3f | −5.66 | ASP406, GLY496 |
| 3g | −5.78 | LYS403, GLN409 |
| 3h | −6.03 | ARG408, THR415 |
| 3i | −5.52 | LYS403, THR415 |
| 4a | −6.44 | ARG408, THR415, GLY496 |
| 4b | −7.15 | LYS403, ASP406, GLN409 |
| 4c | −7.22 | LYS403, ARG408, GLY496 |