Table 5.
HNE inhibitory activity of selected compounds and geometric parameters of the enzyme–inhibitor complexes predicted by molecular modelling.a
| Compound | IC50 (nM) | α(°) | d1 | d2 | d3 | L |
|---|---|---|---|---|---|---|
| Å | ||||||
| 2e | 330 | 76.3 | 3.620 | 2.196, 3.606 | 3.291 | 5.487 |
| 4 | 21 | 85.2 | 3.298 | 2.349, 3.883 | 3.294 | 5.643 |
| 2p | 10 | 89.8 | 3.001 | 1.790, 3.334 | 2.826 | 4.616 |
| 2r | 16 | 86.7 | 2.946b | 1.769, 3.340 | 2.856 | 4.625 |
| 13e | 194 | 64.9 | 3.622 | 1.857, 3.396 | 2.872 | 4.729 |
| 13a | 89 | 79.7 | 3.256 | 4.852, 5.345 | 2.478 | 7.330 |
| 13c | 14 | 140.0 | 4.324 | 1.790, 3.334 | 2.815 | 4.605 |
a
Geometric parameters correspond to the formation of Michaelis complex with the ester carbonyl group.
b
The indicated d1 value corresponds to the carbonyl carbon atom of the ester function of compound 2r. For amide carbon atom of this compound, the d1 distance equals 3.817 Å.