Table 2.
Docking scores of proposed dual function inhibitors into acetylcholinesterase receptors.
| Compound | Best Score (kJ/mol) |
Receptor | Interacts with PAS | MM Scaffolds Used to Create Compound (Figure 2) | CLogP |
|---|---|---|---|---|---|
| MM-P01 | −72.93 | 1EVE | Yes | 3, 4, 5 | 4.60 |
| MM-P02 | −63.02 | 1EVE | No | 2, 3, 5 | 5.23 |
| MM-P04 | −62.62 | 1EVE | Yes | 3, 5, 7 | 3.81 |
| MM-P05 | −71.95 | 1EVE | Yes | 3, 5, 6 | 6.62 |
| MM-P06 | −62.00 | 1DX6 | Yes | 2, and donepezil | 5.01 |
| MM-P07 | −58.26 | 1DX6 | Yes | 4 and donepezil | 4.68 |
| MM-P08 | −65.76 | 1EVE | Yes | 2, 5, and donepezil | 4.78 |
| MM-P09 | −72.19 | 1EVE | Yes | 4, 5, and donepezil | 5.98 |
| MM-P10 | −64.77 | 1DX6 | Yes | 4 and donepezil | 4.24 |
| MM-P12 | −73.43 | 1EVE | No | 4, 5, and donepezil | 5.54 |
| MM-P13 | −68.90 | 1DX6 | No | 3, 4, 5 | 4.93 |
| MM-P14 | −60.78 | 1EVE | No | 2, 3, 5 | 6.24 |