Table 5 Different MM/PBSA terms for the relative change in the enthalpy of the AChE and BChE binding site in complex with 3m inhibitor at 300 K.

From: Synthesis of novel aryl-substituted 2-aminopyridine derivatives by the cascade reaction of 1,1-enediamines with vinamidinium salts to develop novel anti-Alzheimer agents

Energy term (kcal/mol)

dG bind Lipo

dG bind vdW

dG binding

3m-AChE

 − 23.76

 − 51.70

 − 65.67

3m-BChE

 − 22.52

 − 44.78

 − 56.44

Donepezil-AChE

 − 41.52

 − 58.47

 − 79.68

Donepezil -BChE

 − 30.69

 − 45.55

 − 69.25

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