Table 3. Estimated values of the GlideScore and binding energy for the best poses determined by molecular docking of stonefish-derived ACE-inhibitory peptides to the binding site of ACE.
| Ligands (Peptides) | GlideScore (kJ/mol) | Binding energy of ligand to receptor (kJ/mol) | ACE amino acids residues in coordination with Zn2+ |
|---|---|---|---|
| Ala-Leu-Gly-Pro-Gln-Phe-Tyr | -10.374 | -62.089 | Glu, His, Tyr |
| Lys-Val-Pro-Pro-Lys-Ala | -10.132 | -61.953 | His, Tyr |
| Leu-Ala-Pro-Pro-Thr-Met | -9.154 | -54.564 | His, Tyr |
| Glu-Val-Leu-Ile-Gln | -8.736 | -47.902 | Arg, Asp, His |
| Glu-His-Pro-Val-Leu | -8.635 | -44.389 | Glu, His, Tyr |
| Captopril | -3.182 | -34.371 | Glu, His |