Research Article
Virtual Screening and Biological Evaluation of Piperazine Derivatives as Human Acetylcholinesterase Inhibitors
Table 2
Comparisons of free energy of binding and inhibition constants of the derivatives on both PAS and catalytic site.
| Drug (ligand) molecule | PAS site | Catalytic site | Estimated free energy of binding (), kcal/mol | Estimated inhibition constant ()
M | Total intermolecular energy, kcal/mol | Estimated free energy of binding (), kcal/mol | Estimated inhibition constant, () M | Total intermolecular energy, kcal/mol |
| 1-(1,4-Benzodioxane-2-carbonyl)piperazine-K | −8.15 | 1.06 | −8.45 | −7.33 | 4.27 | −7.62 | 4-(4-Methyl)-benzenesulfonyl-1-(1,4-benzodioxane-2-carbonyl) piperazine-S1 | −9.90 | 0.05578 | −10.79 | −4.33 | 672.74 | −5.22 | 4-Benzenesulfonyl-1-(1,4-benzodioxane-2-carbonyl) piperazine-S4 | −9.79 | 0.06643 | −10.69 | −6.65 | 13.45 | −7.54 | 4-(2,5-Dichloro)-benzenesulfonyl-1-(1,4-benzodioxane-2-carbonyl) piperazine-S7 | −11.42 | 0.00426 | −12.02 | −11.42 | 0.00424 | −12.02 | 4-(4-Chloro)-benzenesulfonyl-1-(1,4-benzodioxane-2-carbonyl) piperazine-S3 | −9.97 | 0.04881 | −10.87 | −4.05 | 1080 | −4.94 |
|
|