Table 6 Chemical structures and CDOCKER interaction energy of the screened hits and Tofacitinib
Compound | ZINC ID | Structure | CDOCKER interaction energy kcal mol−1 | RO5 |
|---|---|---|---|---|
Z1 | ZINC000585263163 |
| − 71.2019 | 0 |
Z2 | ZINC000257214054 |
| − 60.2629 | 0 |
Z3 | ZINC000257238169 |
| − 60.2221 | 0 |
Z4 | ZINC000253536640 |
| − 59.3322 | 0 |
Z5 | ZINC000952973512 |
| − 51.7868 | 0 |
Z6 | ZINC000071639668 |
| − 49.4108 | 0 |
Z7 | ZINC000067713616 |
| − 48.0285 | 0 |
Z8 | ZINC000299785860 |
| − 47.0708 | 0 |
Z9 | ZINC000019766606 |
| − 46.772 | 0 |
Z10 | ZINC001506420991 |
| − 45.3281 | 0 |
Z11 | ZINC000005740776 |
| − 43.6171 | 0 |
Z12 | ZINC000952972597 |
| − 42.7699 | 0 |
Z13 | ZINC000072410164 |
| − 38.9812 | 0 |
Tofacitinib | Tofacitinib |
| − 45.1924 | 0 |
