Table 7. Potential JAK Inhibitor Selectivity for Selected Compounds to be Tested in vitro: QSAR Model, Molecular Docking, and Dynamics Analysis.
| docking
score (kcal/mol) |
||||||
|---|---|---|---|---|---|---|
| compound | predicted subtype | JAK1 (PDB-ID: 4IVD) | JAK2 (PDB-ID: 5CF6) | JAK3 (PDB-ID: 6GLA) | ||
| 1 | JAK1 | JAK2 | –7.06b | –7.61 | –8.00 | |
| 2 | JAK1 | JAK2 | –6.82 | –9.46 | –6.96 | |
| 3 | JAK1 | JAK2 | –8.24 | –7.31 | –7.89 | |
| 4 | JAK1 | JAK2 | –6.81 | –8.17 | –7.26 | |
| 5 | JAK1a | JAK2 | –9.05 | –7.11 | –6.90 | |
| 6 | JAK1a | JAK2 | JAK3 | –8.14 | –9.03 | –8.32 |
| 7 | JAK1a | JAK3 | –5.34 | –7.34 | –6.88 | |
| 8 | JAK1a | JAK2 | –8.13 | –6.28 | –5.73 | |
a
Overlapping zone with other JAK inhibitor subtypes, nonabsolutely sure being correctly classified by this model.
b
kcal/mol.