Table 3.
Predicted (pKi1–pKi3) parameters for selected P-gp inhibitors calculated from ΔG1–ΔG3 values
| Compound | ΔG1 (kcal*mol−1) | pKi1 | ΔG2 (kcal*mol−1) | pKi2 | ΔG3 (kcal*mol−1) | pKi3 |
|---|---|---|---|---|---|---|
| GF120918 | −11.1 | 8.17 | −10.9 | 8.02 | −10.6 | 7.79 |
| Itraconazole | −11.5 | 8.46 | −9.2 | 6.77 | −10.0 | 7.36 |
| Ketoconazole | −10.5 | 7.72 | −8.9 | 6.55 | −8.7 | 6.4 |
| Astemizole | −11.5 | 8.46 | −9.7 | 7.14 | −9.3 | 6.84 |
| Quinidine | −9.1 | 6.69 | −8.1 | 5.96 | −8.2 | 6.03 |
| Verapamil | −9.2 | 6.77 | −7.0 | 5.15 | −6.8 | 5.0 |
Abbreviations: ΔG, Gibbs free energy of binding; Ki, inhibition constant; P-gp, P-glycoprotein; pKi, negative decimal logarithm of inhibition constant.