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 CombinationsFree Energy of BindingFold Difference of Free EnergyaR(X-Fe)b
ABT + ABT−6.5−4.41.913
ABT + (S)-warfarin−
ABT + diclofenac−7.0−0.74134.6
  • 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.