Table 2.

The docking scores and binding energies of compounds (1a–1f) of the calculated IC₅₀ values against AChE and BuChE.

Comp	AChEI (IC50 nM)	Docking Score	Binding Energy (GBVI/WSA)	BuChEI (IC50 nM)	Docking Score	Binding Energy (GBVI/WSA)
1a	2615.42	−7.371	−13.101	5347.16	−7.871	−13.207
1b	733.84	−8.236	−14.082	2159.08	−8.054	−14.749
1c	467.18	−10.427	−18.127	1356.14	−8.556	−15.217
1d	112.52	−12.089	−21.159	378.43	−10.962	−19.081
1e	3267.95	−7.391	−13.330	6635.82	−6.918	−12.652
1f	5839.96	−6.998	−12.146	9664.71	−6.202	−11.023

The lower scores showed more favorable pose in all the scoring functions. In the molecular docking studies, choosing between active and non-active molecules is based on binding energies and docking score. GBVI/WSA is a scoring function of estimated free energy from a given pose in ligand binding and represents Generalized-Born Volume Integral/Weighted Surface Area.