. 2021 Jul 19;6(29):19202–19211. doi: 10.1021/acsomega.1c02549

Table 3. Experimental IC₅₀ Values, Binding Affinities, and Binding Interactions of the Representative Most Active Docked Compounds within This Series.

compound	AChE IC₅₀ (nM)	predicted binding affinity (kcal/mol)	binding interactions
donepezil	55.0 ± 0.004	–15.50	Trp86, Phe295, Trp286
10	103.24 ± 2.8	–14.87	Trp86, Tyr341, Phe295, Trp286
16	108.94 ± 3.0	–14.85	Trp86, Tyr341, Tyr124, Trp286, Tyr72
23	151.00 ± 4.1	–13.85	Trp86, Tyr124, Phe295, Phe338, Tyr337, Tyr341, Trp286, Tyr72
31	152.45 ± 4.1	–13.80	Trp86, Tyr124, Tyr341, Trp286
13	173.75 ± 4.7	–13.34	Trp86, Phe338, Tyr124, Trp286

Table 3. Experimental IC50 Values, Binding Affinities, and Binding Interactions of the Representative Most Active Docked Compounds within This Series.