Table 3. Free energy calculations for the isomaltulose and trehalulose transition state analogs in complex with NX-5.
| Transition State Analogs | G1 (kcal/mol) | G2 (kcal/mol) | G3 (kcal/mol) | G4 (kcal/mol) | ΔG (kcal/mol) |
|---|---|---|---|---|---|
| fructofuranose | -11454.77 | -11527.10 | 51.91 | 76.28 | -55.86 |
| fructopyranose | -11998.13 | -12089.33 | 48.59 | 94.21 | -51.60 |
ΔG was computed using the free energy of the NX-5/transition state complex minus the free energies of NX-5, D-glucose and fructofuranose/fructopyranose. ΔG values reflected the free energy changes after NX-5 bound with the transition state analog as described below.
G1: The free energy of the NX-5/transition state analog complex
G2: The free energy of NX-5
G3: The free energy of D-glucose
G4: The free energy of the ligand. Fructofuranose is the isomaltulose transition analog whereas the trehalulose transition analog is fructopyranose.