Table 2.
Docking score values (dimensionless) for the flavonoids in spike, RdRp, ExoN, PLpro, and Mpro.
| Spike | RdRp | ExoN | PLpro | Mpro | ||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound | Without ACE2 |
With ACE2 |
Without RNA |
With RNA |
1 × Mg(II) | 2 × Mg(II) | Without Substrate | With Substrate | Without Substrate | With Substrate | Allosteric Site 1 |
Allosteric Site 2 |
| Genistein | 39.9 | 39.6 | 37.3 | 36.6 | 45.7 | 46.3 | 46.1 | 47.3 | 52.6 | 53.3 | 50.5 | 47.7 |
| Apigenin | 38.8 | 42.3 | 41.2 | 43.9 | 44.9 | 49.9 | 46.8 | 48.0 | 50.9 | 54.8 | 45.0 | 44.8 |
| Luteolin | 42.3 | 43.9 | 43.2 | 42.5 | 48.9 | 53.4 | 48.5 | 48.9 | 53.2 | 56.0 | 48.1 | 48.3 |
| Fisetin | 42.9 | 42.0 | 47.0 | 46.3 | 53.7 | 56.1 | 50.4 | 50.9 | 55.2 | 56.9 | 50.7 | 50.4 |
| Kaempferol | 38.4 | 07.6 | 42.2 | 37.1 | 54.9 | 55.8 | 48.9 | 49.5 | 51.5 | 52.1 | 48.0 | 46.4 |
| Myricetin | 43.0 | 28.3 | 48.4 | 47.1 | 55.2 | 57.9 | 47.7 | 48.9 | 56.8 | 64.0 | 52.8 | 53.2 |
| Quercetin | 44.7 | 34.8 | 46.4 | 45.9 | 46.5 | 51.5 | 50.5 | 50.7 | 51.8 | 55.7 | 51.1 | 50.2 |