Research Article
Virtual Screening of Acetylcholinesterase Inhibitors Using the Lipinski’s Rule of Five and ZINC Databank
Table 1
Information about the AChE enzymes: species, PDB code, coordinates and size of grid box, and RMSD value.
| | Species | PDB code | Coordinates of grid box | Size of grid box | RMSD value (Å) |
| | Drosophila melanogaster | 1DX4 | : 30.311 | : 44 | | | : 70.424 | : 48 | — | | : 10.617 | : 52 | | | 1QO9 | : 28.259 | : 44 | | | : 70.453 | : 52 | — | | : 12.592 | : 44 | | | 1QON | : 29.403 | : 40 | 1.03 | | : 71.508 | : 44 | | : 11.697 | : 40 |
| | Torpedo californica | 2VQ6 | : 5.254 | : 48 | | | : 65.479 | : 44 | 1.94 | | : 64.028 | : 48 | | | 3I6M | : 2.092 | : 56 | | | : 64.337 | : 44 | 0.41 | | : 64.75 | : 48 | | | 1EA5 | : 4.957 | : 48 | | | : 64.084 | : 44 | — | | : 65.094 | : 48 | |
| | Mus musculus | 1J06 | : 32.473 | : 48 | | | : 20.287 | : 40 | — | | : 10.477 | : 32 | |
| | Homo sapiens | 3LII | : 91.443 | : 52 | | | : 88.69 | : 40 | — | | : −5.859 | : 48 | | | 1B41 | : 120.139 | : 32 | — | | : 108.623 | : 52 | | : −132.452 | : 36 |
| | BChE | 2BDS* | : 133.076 | : 42 | 0.38 | | Homo sapiens | : 116.113 | : 48 | | | : 41.093 | : 48 |
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This structure was not used in the virtual screening.
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