Table 5.

Calculated standard enthalpies, entropy contributions (at room temperature), and Gibbs free energies of binding for optimized inhibitor complexes within the active sites of hAChE and hBChE at the PM7 semiempirical level of theory

Comp.	hAChE			hBChE
	ΔbH○ / kJ mol-1	T298.15 K·ΔbS○ / kJ mol-1	ΔbG○ / kJ mol-1	ΔbH○ / kJ mol-1	T298.15 K·ΔbS○ / kJ mol-1	ΔbG○ / kJ mol-1
1	−368.84	−96.53	−272.31	−282.25	−80.05	−202.19
2	−340.96	−94.92	−246.04	−330.96	−80.90	−250.05
3	−353.17	−98.94	−254.24	−407.73	−90.06	−317.67
4	−350.32	−98.32	−252.00	−401.27	−89.89	−311.38
5	−319.62	−84.28	−235.35	−279.52	−66.77	−212.75
6	−272.60	−80.54	−192.06	−311.28	−62.39	−248.89
7	−293.48	−86.28	−207.21	−349.59	−69.21	−280.38
8	−336.22	−92.29	−243.93	−365.83	−95.28	−270.55
9	−357.16	−80.37	−276.79	−332.72	−66.92	−265.80
10	−279.57	−71.49	−208.08	−380.15	−75.21	−304.94
11	−272.61	−77.71	−194.90	−296.90	−72.42	−224.49