Table 3.
PyRx-based screening of substituted SOXs (4a–h) against CD44, EGFR- Tyrosine kinase domain, 5-β-reductase (AKR1D1), and HER-2.
| S. No. | Compounds | CD44 (PDB ID: 1UUH) |
EGFR (PDB ID: 1M17) |
AKR1D1 (PDB ID: 3CQA) |
HER-2 (PDB ID: 3PP0) |
|---|---|---|---|---|---|
| 1 | 4a | −7.4 | −8.7 | −10.1 | −7.8 |
| 2 | 4b | −7.0 | −8.3 | −9.3 | −6.8 |
| 3 | 4c | −7.1 | −8.0 | −9.4 | −6.6 |
| 4 | 4d | −7.2 | −8.2 | −8.1 | −6.8 |
| 5 | 4e | −6.7 | −8.3 | −7.6 | −7.1 |
| 6 | 4f | −7.2 | −8.2 | −7.1 | −7.4 |
| 7 | 4g | −6.5 | −8.0 | −9.9 | −7.7 |
| 8 | 4h | −6.8 | −8.4 | −9.8 | −7.3 |
| 9 | * Doxorubicin | −7.0 | −10.1 | −10.4 | −7.7 |
* Reference standard drug.