Table 2.
Predicted binding energies, computational dissociation constant and Zn(II) coordination distances of hypotensive flaxseed peptides with ACE (PDB: 1O8A).
| Ligand | Affinity energy (kJ/mol) | Ki (μM) | Zn(II) coordination |
|
|---|---|---|---|---|
| Distance (Å) | Atom | |||
| IR | −25.94 | 28.20 | – | No Zn(II) coordination |
| KF | −30.54 | 4.40 | – | No Zn(II) coordination |
| LR | −26.36 | 23.82 | – | No Zn(II) coordination |
| LW | −36.82 | 0.35 | – | No Zn(II) coordination |
| SF | −29.29 | 7.30 | 1.57 | amino group of serine |
| TF | −31.80 | 2.65 | – | No Zn(II) coordination |
| YA | −29.71 | 6.16 | 2.6 | Carboxylic acid group of alanine |
| Captopril | −26.78 | 20.12 | 2.76 | Sulfhydryl group of captopril |