Table 2 Calculated enzyme-inhibitor reaction relative enthalpies (kcal/mol) according to the reaction depicted in Fig. 6 (PM7 method, dielectric constant = 78.4).
Ligand | Relative Enthalpy |
---|---|
According to scheme 2A | |
7j | 0 |
7k | 61.46 |
According to scheme 2B | |
7h | 0 |
7i | 22.56 |
7l | 2.61 |