Table 1. Calculated binding free energies (ΔG) for CD44-drug complexes.
| Ligand | ΔGele | ΔGvdw | ΔGnonpol | ΔGpol | ΔH | –TΔS | ΔGbind, calc |
|---|---|---|---|---|---|---|---|
| Irinotecan | −123.6783 (0.6) | −22.4702 (0.1) | −2.2311 (0.05) | 132.9388 (0.6) | −15.4589 (0.1) | −13.8303 (1.4) | −1.6286 |
| Bromocriptine | −13.5746 (0.1) | −21.9887 (0.01) | −2.6721 (0.01) | 23.9434 (0.1) | −14.2921 (0.07) | −18.4837 (0.5) | 4.1916 |
| Nilotinib | −7.3423 (0.2) | −16.8807 (0.08) | −2.1595 (0.01) | 16.9177 (0.2) | −9.4620 (0.1) | −21.1496 (0.7) | 11.6876 |
| Etoposide | −9.6765 (0.5) | −20.2363 (0.2) | −2.5537 (0.03) | 19.9953 (0.6) | −12.4750 (0.1) | 0.6331 (1.9) | −13.1081 |
| Bafetinib | −12.9836 (0.5) | −29.4973 (0.1) | −19.6111 (0.01) | 41.3551 (0.4) | −1.1204 (0.1) | −20.6973 (3.9) | 19.5769 |
The values in parenthesis represent the standard error of mean.