Table 3.
Inhibition of lysosomal α-glucosidase 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 | ||||
| ALA97:HN – UNK:O | Hydrogen Bond | 2.80 | −7.6 | 3.75 × 105 |
| TRP126:HN – UNK:O | Hydrogen Bond | 2.64 | ||
| ARG275:HH12 – UNK:O | Hydrogen Bond | 2.28 | ||
| ARG275:HH12 – UNK:O | Hydrogen Bond | 2.13 | ||
| UNK:H – ASP91:OD2 | Hydrogen Bond | 2.43 | ||
| UNK:H – ALA93:O | Hydrogen Bond | 2.81 | ||
| UNK:H – CYS127:O | Hydrogen Bond | 2.73 | ||
| UNK:H – PRO94:O | Hydrogen Bond | 2.59 | ||
| UNK:H – VAL544:O | Hydrogen Bond | 1.92 | ||
| UNK:H – PRO542:O | Hydrogen Bond | 2.14 | ||
| UNK:C – ASP95:O | Hydrogen Bond | 3.41 | ||
| UNK:C – TRP126 | Hydrophobic (Pi-Sigma) | 3.87 | ||
| Miquelianin | ||||
| UNK:H – ASP616:OD2 | Hydrogen Bond | 2.84 | −7.3 | 2.26 × 105 |
| UNK:H – ASP282:O | Hydrogen Bond | 2.29 | ||
| UNK:H – PHE525:O | Hydrogen Bond | 2.33 | ||
| MET519:SD – UNK | Other (Pi-Sulphur) | 5.10 | ||
| PHE525 – UNK | Hydrophobic (Pi-Pi Stacked) | 3.77 | ||
| PHE525 – UNK | Hydrophobic (Pi-Pi Stacked) | 3.84 | ||