Virtual Screening of Acetylcholinesterase Inhibitors Using the Lipinski’s Rule of Five and ZINC Databank

Table 3

The IC₅₀ values and Δ to the compounds A–G.

Compound	IC50 (M)				(kcal⋅mol^−1)
	EeAChE	DrAChE	HsAChE	EcBChE	TcAChE; (1EA5)	HsAChE; (1B41)	HsBChE; (4BDS)
A	36.33 ± 3.14	26.23 ± 3.98	13.22 ± 1.38	22.22 ± 1.06	−11.7	−9.0	−10.6
B	577.7 ± 84.3	21.16 ± 1.44	37.55 ± 1.97	4.02 ± 0.78	−12.2	−9.8	−11.6
C	761.17 ± 127.6	239.45 ± 2.95	92.08 ± 39.73	0.75 ± 0.18	−11.8	−9.9	−10.6
D	5.39 ± 0.55	2.31 ± 0.29	1.69 ± 0.46	5.64 ± 2.47	−13.0	−10.9	−11.4
E	341.6 ± 54.6	26.41 ± 5.30	512.25 ± 300.65	12.66 ± 7.66	−10.8	−10.2	−9.7
F	84.16 ± 6.0	191.7 ± 29.8	150.95 ± 61.68	32.85 ± 3.88	−11.6	−11.2	−10.6
G	344.39 ± 50.7	49.78 ± 15.28	70.03 ± 7.96	9.51 ± 6.94	−12.6	−11.3	−10.6

EeAChE = AChE from Electrophorus electricus; DrAChE = AChE from Danio rerio; TcAChE = AChE from Torpedo californica; HsAChE and HsBChE = AChE and BChE from Homo sapiens, respectively.