Table 2.
Inhibition of human pancreatic α-amylase by compound 1 (Miquelianin) and Acarbose.
| Interacting residues | Type of interactions | Bond length (Å) | Binding free energy (ΔG), kcal/mol | Binding affinity, Kd (M−1) |
|---|---|---|---|---|
| Acarbose | ||||
| HIS101:HE2 – UNK:O | Hydrogen Bond | 2.31 | −8.0 | 7.37 × 105 |
| UNK:H – GLY104:O | Hydrogen Bond | 2.85 | ||
| UNK:H – VAL163:O | Hydrogen Bond | 2.84 | ||
| UNK:H – TRP59:O | Hydrogen Bond | 2.41 | ||
| UNK:H – GLU233:OE2 | Hydrogen Bond | 2.41 | ||
| UNK:H – ASP300:OD2 | Hydrogen Bond | 2.28 | ||
| UNK:H – ASP197:OD2 | Hydrogen Bond | 2.70 | ||
| GLY104:CA – UNK:O | Hydrogen Bond | 3.49 | ||
| TRP59 – UNK:C | Hydrophobic (Pi-Alkyl) | 5.16 | ||
| TRP59 – UNK:C | Hydrophobic (Pi-Alkyl) | 4.45 | ||
| Miquelianin | ||||
| GLN63:HE22 – UNK:O | Hydrogen Bond | 2.25 | −8.2 | 1.03 × 106 |
| ARG195:HH21 – UNK:O | Hydrogen Bond | 2.80 | ||
| UNK:H – GLU233:OE2 | Hydrogen Bond | 2.29 | ||
| UNK:H – GLY306:O | Hydrogen Bond | 3.09 | ||
| UNK:H – TRP59:O | Hydrogen Bond | 2.62 | ||
| UNKC – ASP300:OD1 | Hydrogen Bond | 3.57 | ||
| UNK:C – ASP300:OD2 | Hydrogen Bond | 3.55 | ||
| UNK:H – TYR62 | Hydrogen Bond | 2.89 | ||
| VAL163:CG2 – UNK | Hydrophobic (Pi-Sigma) | 3.85 | ||
| VAL163:CG2 – UNK | Hydrophobic (Pi-Sigma) | 3.82 | ||
| HIS305 – UNK | Hydrophobic (Pi-Pi T-shaped) | 5.82 | ||