Table 4.
Binding energies obtained from docking experiments of astilbin, isoastilbin, neoastilbin, neoisoastilbin, and the respective known enzyme inhibitors galantamine and zileuton over acetylcholinesterase (TcAChE) ( Supplementary Material, Figure S11 ), butyrylcholinesterase (hBuChE) ( Supplementary Material, Figure S12 ) and 5-lipoxygenase (5- hLOX) ( Supplementary Material, Figure S13 ).
| Compound | Binding energy (kcal/mol) Acetylcholinesterase (TcAChE) |
Binding energy (kcal/mol) Butyrylcholinesterase (hBuChE) |
Binding energy (kcal/mol) 5-lipoxygenase (5- hLOX) |
|---|---|---|---|
| Astilbin | −8.92 | −9.41 | −3.61 |
| Isoastilbin | −8.59 | −9.25 | −1.17 |
| Neoastilbin | −9.78 | −9.38 | −1.3 |
| Neoisoastilbin | −10.37 | −8.98 | 2.33 |
| Galantamine | −11.81 | −9.5 | - |
| Zileuton | - | - | −7.25 |