Table 3.
Docking simulation scoresa
| Inhibitor | Kd (μM) | Simulation score |
|||
|---|---|---|---|---|---|
| CYP146A2 open | CYP164A2 closed | CYP164A1 open | CYP164A1 closed | ||
| Itraconazole | 0.78 | 48.1 | 44.1 | — | 36.5 |
| Clotrimazole | 1.20 | 32.2 | 45.1 | −10.3 | 37.6 |
| Miconazole | 2.48 | 43.6 | 43.0 | 19 | 36.3 |
| Econazole | 2.52 | 45.6 | 42.3 | 13.4 | 37.6 |
| Voriconazole | 3.24 | 27.4 | 30.8 | 2.4 | 29.2 |
| Ketoconazole | 5.69 | 47.2 | 44.1 | 0 | 35.3 |
| Fluconazole | — | 22.6 | 22.2 | −1.26 | 20.7 |
a
The azole inhibitors are ranked by their previously reported binding affinities (Kd) for CYP164A2 (60). The docking simulations were run for each inhibitor with the two crystal structure states of CYP164A2 and the two homology model structures of CYP164A1. The Chemscore function value for each of the simulations is provided. A dash indicates that no value was obtained or that no value has been reported.