Table 2.
Binding interactions and docking scores of sildenafil (1), reference ligand (t48) and the test Scheme 5 active site.
| Compound | Docking Score (S) a | Hydrophobic Interactions | Hydrogen Bond (Å) |
|---|---|---|---|
| 1 | −8.3805 | Val 782, Phe 820 | Gln 817 (2.65) |
| t48 | −9.8829 | Val 782, Phe 820 | Gln 817 (3.21), Gln 817 (3.28) |
| 5a | −6.7026 | - | - |
| 5b | −7.4526 | Leu 804 | - |
| 5c | −6.6958 | His 613 | Asp 764 (2.83) |
| 6a | −6.3718 | His 613 | - |
| 6b | −6.9287 | Phe 820 | His 685 (3.40), Asp 764 (3.19), Gln 817 (2.88) |
| 6c | −6.6302 | - | - |
| 7a | −6.4060 | Leu 804, Phe 820 | Leu 765 (3.55) |
| 7b | −6.3842 | Val 782, Phe 820 | - |
| 7c | −6.4797 | His 613 | - |
| 8a | −5.9536 | - | Gln 817 (3.65) |
| 8b | −6.4089 | Val 782, Phe 820 | Gln 817 (2.99) |
| 8c | −6.0430 | Val 782 | Gln 817 (2.97) |
| 8d | −6.0887 | - | - |
| 8e | −6.3671 | Phe 820 | Gln 817 (2.88) |
| 8f | −6.5098 | Val 782 | Gln 817 (2.89) |
| 8g | −6.4050 | Leu 804, Phe 820 | - |
| 8h | −6.2434 | His 613, Phe 820 | Gln 817 (3.10) |
| 8i | −6.5529 | Leu 804, Phe 820 | - |
| 8j | −7.1926 | - | - |
| 9a | −6.4902 | Val 782, Phe 820 | Gln 817 (3.48) |
| 9b | −6.6590 | - | - |
| 9c | −6.4239 | - | Tyr 612 (3.20) |
| 9d | −6.9129 | Leu 804 | - |
| 9e | −6.8623 | Val 782, Phe 820 | Gln 817 (3.33) |
| 10a | −6.7878 | - | - |
| 10b | −6.6090 | - | - |
| 10c | −6.7319 | - | Tyr 612 (3.33), Asp 764 (2.96) |
| 11a | −6.8508 | - | - |
| 11b | −7.0486 | Phe 786, Phe 820 | Met 816 (3.35), Gln 817 (2.69) |
| 11c | −7.4782 | Ile 768, Leu 804 | - |
| 12a | −6.1199 | Val 782 | Gln 817 (3.35) |
| 12b | −6.1236 | Phe 820 | - |
| 12c | −6.4532 | Phe 820 | - |
| 12d | −6.6629 | Phe 786, Phe 820 | - |
a kcal/mol.