Research Article
Virtual Screening and Biological Evaluation of Piperazine Derivatives as Human Acetylcholinesterase Inhibitors
Table 5
The residues from each HuAChE active site subsites (Wiesner et al., [
27]) and its interaction with derivatives at pas site docking.
| Biologically active sites of HuAChE | Residues | PAS site docking | K | S1 | S3 | S4 | S7 |
| Catalytic triad | Ser 203 | — | — | — | — | — | Glu 334 | — | — | — | — | — | His 447 | — | — | — | Hydrophobic | — |
| Oxyanion hole | Gly 121 | — | Hydrophobic | Hydrophobic | Hydrophobic | — | Gly 122 | — | — | — | — | — | Ala 204 | — | — | — | — | — |
| Anionic subsite | Trp 86 | — | — | — | Hydrophobic | Hydrophobic | Tyr 133 | — | — | — | — | — | Gly 202 | — | — | — | Hydrophobic | — | Gly 448 | — | — | — | Hydrophobic | — | Ile 451 | — | — | — | — | — |
| Acyl binding pocket | Trp 236 | — | — | — | — | — | Phe 295 | H-bond | — | — | Hydrophobic | Hydrophobic | Phe 297 | — | Hydrophobic | Hydrophobic | Hydrophobic | Hydrophobic | Phe 338 | — | Hydrophobic | Hydrophobic | — | Hydrophobic |
| Peripheral anionic site | Asp 74 | — | — | — | — | — | Tyr 124 | H-bond | — | Hydrophobic | — | — | Ser 125 | — | — | — | — | — | Trp 286 | Hydrophobic | Hydrophobic | hydrophobic | — | Hydrophobic | Tyr 337 | Hydrophobic | H-bond | H-bond | Hydrophobic | Hydrophobic | Tyr 341 | Hydrophobic | Hydrophobic | Hydrophobic | Hydrophobic | Hydrophobic |
|
|