Table 3.
Tested ligands with their docking score and their interactions with the AChE receptor sites.
| S. no. | Compound name | Pubchem ID | Docking score | Donor | Acceptor | Distance |
|---|---|---|---|---|---|---|
| Positive ligands | ||||||
| 1 | Galantamine | 9651 | 45.363 | H39 | TRP532 | 2.463 |
| 2 | Donepezil | 3152 | 31.04 | H34 | GLU313 | 1.937 |
| 3 | Huperzine A | 44461111 | 18.386 | H25 | ASN233 | 2.467 |
| H29 | GLN413 | 2.286 | ||||
| 4 | Tacrine | 1935 | 2.552 | H20 | THR238 | 2.046 |
| H24 | GLN413 | 1.938 | ||||
| Test ligands | ||||||
| 1 | Vitexin | 5280441 | 68.105 | H39 | GLU313 | 1.138 |
| H45 | ASN233 | 1.230 | ||||
| H46 | ASN533 | 1.941 | ||||
| 2 | Vitexin-4-O-glucoside | 44257745 | 59.375 | H57 | GLU313 | 1.837 |
| H62 | VAL239 | 2.412 | ||||
| H63 | THR238 | 2.367 | ||||
| H64 | ASN233 | 1.981 | ||||
| 3 | 3-O-Methyl ellagic acid | 13915428 | 53.811 | H26 | GLU313 | 1.052 |
| H28 | GLU313 | 2.464 | ||||
| 4 | Isovitexin | 162350 | 47.606 | H39 | GLU313 | 2.461 |
| H40 | ASN233 | 2.032 | ||||
| HIS405(N) | O4 | 2.748 | ||||
| 5 | Nitidanin | 11188887 | 45.529 | H38 | GLU313 | 1.309 |
| 6 | Betulin | 72326 | 44.047 | H62 | THR238 | 2.070 |
| H76 | THR238 | 1.895 | ||||
| 7 | Lanosterol | 246983 | 42.744 | H72 | GLU313 | 1.477 |
| 8 | Cyclobuxine | 260437 | 40.296 | H59 | TRP532 | 2.463 |
| 9 | Betulin aldehyde | 99615 | 39.215 | H67 | ASN233 | 2.038 |
| 10 | Cycloartenol | 92110 | 35.455 | H67 | GLU313 | 1.092 |
| 11 | Squalene | 1105 | 34.896 | H66 | THR238 | 2.103 |
| 12 | Valeric acid | 7991 | 28.995 | H17 | GLU313 | 1.059 |
| 13 | Lupeol | 259846 | 25.641 | H58 | ASN233 | 2.036 |
| 14 | β-Amyrin | 73145 | 21.501 | H81 | VAL239 | 1.903 |