Table 2. Binding energy between the tested compounds and the SARS-CoV-2 proteins.
| SARS-CoV-2 Proteins | Binding Energy (ΔG – kcal/mol) | |||||||
|---|---|---|---|---|---|---|---|---|
| CHX | CCP | PVPI | HP | GA | BCD | CAT | QTN | |
| 6LU7 | -6.9 | -4.2 | -3.9 | -2.8 | -5.5 | -5.9 | -7.4 | -7.5 |
| 6LVN | -6.0 | -3.6 | -2.7 | -2.1 | -3.8 | -4.0 | -5.6 | -4.8 |
| 6VSB | -7.1 | -4.6 | -4.4 | -3.4 | -5.0 | -5.5 | -6.8 | -6.4 |
| 6VXX | -7.1 | -4.5 | -3.9 | -3.5 | -5.5 | -6.0 | -7.6 | -7.2 |
| 6VYB | -6.3 | -4.3 | -3.9 | -3.1 | -5.3 | -5.9 | -7.0 | -8.5 |
| 6W4B | -7.2 | -4.3 | -3.5 | -2.5 | -4.7 | -4.8 | -6.9 | -6.7 |
| 6W4H | -8.0 | -4.9 | -4.4 | -3.5 | -5.9 | -7.2 | -7.6 | -8.6 |
| 6W9C | -6.3 | -4.7 | -4.0 | -2.9 | -5.2 | -5.7 | -7.5 | -6.6 |
| 6W37 | -6.6 | -3.8 | -3.2 | -2.5 | -4.7 | -4.6 | -6.1 | -6.5 |
| 6WEY | -9.6 | -4.3 | -4.4 | -3.4 | -5.4 | -6.1 | -8.0 | -8.4 |
| 6WIQ | -5.1 | -3.6 | -3.1 | -2.1 | -3.6 | -4.5 | -4.6 | -5.8 |
| 6WJI | -7.4 | -3.5 | -3.9 | -3.0 | -4.8 | -6.2 | -7.2 | -7.4 |
| 6Y2E | -5.9 | -3.6 | -3.8 | -2.9 | -4.5 | -6.1 | -6.0 | -7.2 |
| 6Y84 | -10.4 | -6.0 | -4.5 | -3.2 | -6.9 | -7.9 | -9.1 | -9.2 |
| 6YB7 | -9.1 | -5.1 | -4.2 | -3.4 | -6.0 | -7.1 | -8.3 | -8.2 |
| 6YHU | -5.3 | -3.4 | -3.4 | -2.5 | -4.5 | -5.0 | -4.9 | -5.4 |
CHX: chlorhexidine digluconate; CCP: cetylpyridinium chloride; PVPI: povidone-iodine; HP: hydrogen peroxide; GA: gallic acid; BCD: β-cyclodextrin; CAT: catechin; QTN: