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. Author manuscript; available in PMC: 2020 Jan 15.
Published in final edited form as: Bioorg Med Chem. 2018 Nov 14;27(2):255–264. doi: 10.1016/j.bmc.2018.11.022

Table 3:

The computed ligand strain energies and solvation/desolvation energies for ZJ-43, 5, and 7.

Gglobal-local Glocal-enzyme Gstrain ΔGdesolv
(referenced to ZJ-43)		 ΔGbind
ZJ-43 3.1 1.1 4.2 0.0 4.2
5 5.3 2.1 7.4 −0.9 6.5
7 2.7 3.2 6.0 −1.8 4.2

All values are reported in kcal mol−1. Gglobal-local is the difference in Gibbs free energy of a substrate corresponding to reorganization from the equilibrium geometry in solvent to the local energy minimum obtained by the geometry optimization of the enzyme-bound structure; Glocal-enzyme is the change in the Gibbs free energy of a substrate corresponding to reorganization from the above local minimum to the exact enzyme-bound geometry (provided by the QM/MM); Gstrain is the sum of the first two terms; Gdesolv corresponds to the Gibbs free energy change due to transfer from water to 1-octanol (referenced to the ZJ-43); and ΔGbind is the sum of Gstrain and Gdesolv. This can be related to the inhibitory affinity of each substrate.