Free energy calculations and binding distances from the heme after molecular docking of ABT alone and codocking of ABT and (S)-warfarin or diclofenac to CYP2C9
| Docking Combinations | Free Energy of Binding | Fold Difference of Free Energya | R(X-Fe)b | |
|---|---|---|---|---|
| ABT | Coanalytec | |||
| kcal/mol | Å | |||
| ABT | −7.1 | N.A. | 13 | N.A. |
| ABT + ABT | −6.5 | −4.4 | 1.9 | 13 |
| ABT + (S)-warfarin | −8.1 | 7.4 | 1.9 | 9.7 |
| ABT + diclofenac | −7.0 | −0.74 | 13 | 4.6 |
N.A., not applicable.
↵a Fold differences of free energy of binding for ABT with either another molecule of ABT, (S)-warfarin, or diclofenac were based on ABT alone. A free energy of binding difference of 1.36 kcal/mol is equal to a 10-fold difference. A negative fold difference indicates a decrease in the fold difference.
↵b R(X-Fe) = closest atom to the heme.
↵c Coanalyte includes ABT, (S)-warfarin, or diclofenac, depending on the docking combination.