Table 1 Binding energies of selected ligands screened against the motive (P)QLP in the homology model of α2-gliadin.
Rank | Entry name | MMGBSA dG Bind |
|---|---|---|
1 | Ascorbyl palmitate | −52,790 |
2 | Taurocholic acid | −51,688 |
3 | Ergocalciferol | −48,361 |
4 | Dextran | −41,784 |
5 | Na stearate | −37,831 |
6 | Glutathione (ox) | −35,126 |
7 | Glyceryl diacetate | −27,114 |
8 | Carnitine (L) | −25,935 |
9 | Glutathione (red) | −24,207 |
10 | Adipic acid | −20,950 |
11 | Carnosine (L) | −20,152 |
12 | Glyceryl triacetate | −18,783 |
13 | Lysine (L) | −17,967 |
14 | Cysteine (L) | −13,738 |
15 | Lactate | −11,578 |
16 | Taurine | −11,564 |
17 | Succinic acid | −10,330 |
18 | Tartaric acid | −9,210 |
