Table 2.
Calculated pro(S) and pro(R) total interaction energy (TIE) (kJ/mol), binding energies (BE), and total binding energies corrected for binding entropy (TBE with ∆S) for PEDH-NADH-substrate ternary complexes
| No. | Name | TIE (kJ/mol) | BE (kJ/mol) |
TBE with ∆S (kJ/mol) |
|||
|---|---|---|---|---|---|---|---|
| Pro(S) | Pro(R) | Pro(S) | Pro(R) | Pro(S) | Pro(R) | ||
| 1 | Acetophenone | -109.5 | -91.2 | -101.5 | -78.3 | -29.3 | -6.2 |
| 7 | 4′-acetylbiphenyl | -138.1 | n.d. | -117.6 | n.d. | -36.0 | n.d. |
| 21 | 4′-aminoacetophenone | -128.0 | -95.6 | -116.1 | -82.6 | -42.7 | -9.1 |
| 22 | 4′-hydroxyacetophenone | -129.1 | -96.9 | -118.3 | -86.6 | -44.7 | -13.0 |
| 28 | 2,4′-dichloroacetophenonea | n.d. | -135.0 | n.d. | -140.2 | n.d. | -38.7 |
| 29 | 2,2,2-trifluoroacetophenonea | n.d. | -133.5 | n.d. | -120.5 | n.d. | -38.7 |
| 43 | Methyl 4-fluorobenzoylacetate | -152.8 | n.d. | -194.3 | n.d. | -107.7 | n.d. |
The details of BE, TBE calculations are shown in Table S9 of the supplementary material
aReversed CIP priority
n.d. the conformation was not detected in the docking studies