Table 4.
Molecular docking results for derivatives 4a–f and 5a–f.
| Compound | Catalytic Site a | Allosteric–Binding Site b | ||||||
|---|---|---|---|---|---|---|---|---|
| kcal/mol c | kcal/mol d | CS e | GS f | kcal/mol c | kcal/mol d | CS e | GS f | |
| 4a | −8.9 | −9.6 | 60.5 | 47.3 | −9.4 | −10.0 | 59.8 | 20.6 |
| 4b | −9.2 | −8.5 | 44.1 | 43.5 | −9.4 | −10.1 | 55.1 | 35.2 |
| 4c | −8.7 | −8.7 | 56.7 | 31.6 | −9.2 | −10.7 | 69.8 | 45.0 |
| 4d | −8.6 | −9.4 | 56.3 | 43.5 | −8.9 | −10.2 | 58.1 | 16.7 |
| 4e | −8.5 | −8.5 | 52.6 | 31.8 | −9.1 | −10.0 | 56.6 | 13.0 |
| 4f | −7.9 | −9.1 | 47.8 | 46.7 | −8.8 | −9.9 | 59.5 | 40.6 |
| 5a | −9.2 | −8.3 | 44.6 | 33.4 | −9.3 | −7.2 | 70.6 | 8.9 |
| 5b | −9.2 | −7.7 | 46.1 | 4.7 | −9.2 | −7.8 | 66.9 | 32.5 |
| 5c | −9.9 | −8.0 | 49.4 | 27.0 | −8.7 | −9.2 | 42.7 | 10.5 |
| 5d | −8.9 | −8.0 | 60.1 | 21.8 | −8.6 | −8.5 | 41.4 | 4.1 |
| 5e | −8.5 | −7.7 | 49.2 | 23.7 | −8.7 | −8.3 | 69.8 | 6.4 |
| 5f | −7.6 | −8.5 | 41.1 | 6.4 | −8.3 | −8.2 | 43.7 | 28.5 |
| GA | −7.9 | −7.1 | 40.1 | 16.1 | −7.6 | −7.5 | 40.2 | 23.4 |
| CA | −10.9 | −7.5 | 54.8 | 31.1 | −8.2 | −7.7 | 53.5 | 23.3 |
| UA | −8.6 | −7.6 | 54.0 | 23.9 | −8.0 | −7.5 | 47.3 | 31.4 |
| SU | −15.6 | −9.2 | ND | ND | −11.2 | −7.2 | ND | ND |
a Using the X-ray structure of PTP1B (PDB ID: 1C83); b Using the X-ray structure of PTP1B (PDB ID: 1T49); c Binding energy values retrieved from Autodock; d Binding energy values retrieved from Autodock Vina; e CHEMPLP score values retrieved from GOLD; f GoldScore values retrieved from GOLD.