Table 7.
Findings from docking studies of compounds 5 and 17 against the androgen receptor.
| Ligand | Binding Affinity (kcal/mol) | Amino Acids | Bond Type | Interaction | Distance (Ǻ) |
|---|---|---|---|---|---|
| 5 |
−7.5 |
ARG871 | Hydrogen Bond; Electrostatic | Pi-Cation; Pi-Donor Hydrogen Bond | 4.0679 |
| LYS912 | Electrostatic | Pi-Cation | 4.4729 | ||
| TYR915 | Hydrophobic | Pi-Pi T-shaped | 4.84303 | ||
| ILE815 | Hydrophobic | Alkyl | 5.28911 | ||
| ARG871 | Hydrophobic | Alkyl | 4.16664 | ||
| ILE906 | Hydrophobic | Alkyl | 4.65071 | ||
| HIS874 | Hydrophobic | Pi-Alkyl | 5.09449 | ||
| LYS912 | Hydrophobic | Pi-Alkyl | 5.08607 | ||
| PRO913 | Hydrophobic | Pi-Alkyl | 5.44251 | ||
| ILE914 | Hydrophobic | Pi-Alkyl | 4.87692 | ||
| ARG871 | Hydrophobic | Pi-Alkyl | 3.82029 | ||
| PRO913 | Hydrophobic | Pi-Alkyl | 3.82213 | ||
| 17 |
−7.1 |
SER853 | Hydrogen Bond | Carbon Hydrogen Bond | 3.36949 |
| TYR857 | Hydrophobic | Pi-Pi Stacked | 3.8868 | ||
| PHE856 | Hydrophobic | Pi-Pi T-shaped | 4.84843 | ||
| TYR857 | Hydrophobic | Pi-Pi T-shaped | 4.81343 | ||
| TYR857 | Hydrophobic | Pi-Alkyl | 5.04044 | ||
| LYS861 | Hydrophobic | Pi-Alkyl | 5.13623 | ||
| ARG854 | Hydrophobic | Pi-Alkyl | 5.4418 |