Table 1.
The estimated binding energies (ΔGbind in kcal/mol) and experimentally determined actual inhibitory activity of the 21 compounds selected from the virtual screening. Standard Deviation of ΔGbind is in parentheses.
| Compound | ΔGbind (Calc.) | Inhibition % at 10 μMa | IC50 (μM) |
|---|---|---|---|
| 3 | −42.93 (±1.21) | 83% | 3.5 |
| 4 | −31.14 (±0.98) | 83% | 4.6 |
| 5 | −46.32 (±1.10) | 45% | - |
| 6 | −46.02 (±1.11) | 20% | - |
| 7 | −45.00 (±0.89) | 38% | - |
| 8 | −42.17 (±1.30)) | 15% | - |
| 9 | −40.34 (±1.14) | 26% | - |
| 10 | −37.32 (±0.97) | 28% | - |
| 11 | −36.98 (±1.11) | 43% | - |
| 12 | −36.06 (±1.13) | 31% | - |
| 13 | −34.33 (±1.10) | 34% | - |
| 14 | −32.28 (±1.00) | 50% | - |
| 15 | −32.27 (±1.21) | 40% | - |
| 16 | −31.12 (±1.13) | 41% | - |
| 17 | −29.15 (±1.24) | 39% | - |
| 18 | −28.97 (±1.27) | 10% | - |
| 19 | −28.60 (±0.98) | 12% | - |
| 20 | −28.28 (±1.28) | 36% | - |
| 21 | −27.84 (±1.21) | 45% | - |
| 22 | −25.94 (±1.13) | 16% | - |
| 23 | −19.35 (±1.15) | 39% | - |
a
The inhibition was based on the measured decrease in the concentration of the produced reaction product.