Table 2. Key docking interactions for bis-Schiff bases and the standards.

C. no	AChE ΔG (kcal mol−1)	BuChE ΔG (kcal mol−1)	Key AChE interactions	Key BuChE interactions
2a	−6.787	−8.689	Hydrophobic interactions with Ile118, π–π stacking with Tyr195	Hydrophobic interactions with Cys190, π–π stacking with Tyr332
2b	−6.860	−6.247	H-Bond with Val148, π–π stacking with Trp147	H-Bond with Ser79, hydrophobic interactions with Phe329
2e	−6.702	−7.464	π–π stacking with Tyr188, hydrazine linker interactions with Tyr93	Unique electronic properties with 2,5-dimethylfuran moiety
2f	−7.071	−8.205	H-Bonds with Val148, π–π stacking with Trp147	Strong H-bonding, π–π stacking with Phe329
2g	−7.047	−8.211	Hydrophobic interactions with Ile118, π–π stacking with Tyr195	Hydrophobic interactions with Phe329, π–π stacking with Trp82
2j	−6.585	−8.060	H-Bonds with Asp164 and Glu34, π–π stacking with Tyr93	Strong H-bonding with Ser79, π–π stacking with Trp82
Galantamine	−7.585	−5.314	Peripheral binding in active site gorge, π–π interactions with Trp82	Binds peripherally, weak H-bonds with Asp164
Tacrine	−5.368	−4.502	Binds to catalytic triad, π–π stacking with Trp82	Occupies catalytic triad