Table 8.
Glide score, H-bonding interactions with distances (Å), polar, hydrophobic, and other interacting residues for investigated ligands with α-amylase (PDB ID: 4GQR) target protein
| Title | G-score (kcal/mol) | Emodel (kcal/mol) | HBI residue (distance Å) | Polar residues | Hydrophobic and other interacting residues |
|---|---|---|---|---|---|
| Cannabisin B (F) | −7.791A | −92.093 | GLN63 (2.18) | GLN63 | TRP58, TRP59, TYR62, ALA106, LEU162, LEU165, ALA198 |
| ASN105 (2.29) | ASN105 | ||||
| ALA106 (2.08) | THR163 | ||||
| ASP197 (1.82) | |||||
| Acarbose (B) | −7.203B | −95.973 | GLN63 (2.25) | GLN63 | TRP58, TRP59, TYR62, LEU162, ALA106, LEU165, ALA198, ILE235 |
| ASN105 (2.67) | ASN105 | ||||
| THR163 (1.81) | THR163 | ||||
| ASP197 (1.82) | ASN298 | ||||
| GLU233 (1.92, 2.08) | |||||
| Co-crystallized ligand (4GQR) (C) | −6.923C | −63.397 | GLN63 (1.82) | GLN63 | TRP58, TRP59, TYR62, LEU162, LEU165, ALA198 |
| ASP197 (1.62, 1.80) |