Table 2.
Scoring values of docking calculations, mean and standard error of means (SEM) of binding energies (in kcal/mol) determined by MMGBSA calculations, as well as biological inhibition (at 100 μM) for the tested compounds are presented.
| Glide score |
ΔGMMGBSA |
Biological activity |
||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| AKR1C1 |
AKR1C2 |
AKR1C3 |
||||||||||
| Compound | AKR1C1 | AKR1C2 | AKR1C3 | Mean | SEM | Mean | SEM | Mean | SEM | AKR1C1 | AKR1C2 | AKR1C3 |
| 2_2I,4Br | –8.3 | –7.8 | –8.4 | –60.3 | 3.5 | –57.7 | 1.7 | –55.8 | 4.0 | 93.4 | 74.7 | 43.6 |
| 2_4Cl | –8.7 | –8.5 | –7.9 | –55.5 | 1.6 | –59.9 | 1.6 | –56.1 | 2.5 | 22.5 | 80.0 | 43.6 |
| 2_4I | –8.4 | –8.2 | –7.3 | –53.8 | 1.9 | –52.7 | 1.83 | –72.1 | 2.0 | 22.5 | 75.0 | 85.7 |
The enzyme structures in docking studies were based on X-ray crystal structures from the pdb database (http://www.rcsb.org; AKR1C1, 1MRQ; AKR1C2, 4L1W; AKR1C3, 1XF0).