Table 3.
The molecular Docking score of the 2-(phenylthio)-ethyl benzoate derivatives inside α-amylase crystal structure (PDB code: 4w93) within 6 Å around the binding pocket.
| Compounds | 2a | 2b | 2c | 2d |
|---|---|---|---|---|
| α-Amylase enzyme IC50 (µg/ml) | 3.57 ± 1.08 | 12.44 ± 0.82 | 19.55 ± 0.96 | 13.41 ± 0.76 |
| Score (rDOCK) | − 11.55 | − 9.95 | − 8.89 | − 10.41 |
| Score.inter | − 12.08 | − 11.35 | − 11.29 | − 11.54 |
| Score.intra | 1.15 | 1.83 | 1.67 | 1.98 |
| Score.rest | 0 | 0 | 0 | 0 |
| Score.site | − 0.62 | − 0.43 | − 0.24 | − 0.85 |
The rDock master scoring function (Score) is a sum of intermolecular (Score.inter), ligand intramolecular (Score.intra), site intramolecular (Score.site), and external restraint terms (Score.restraint). [rDOCK manual: see http://rdock.sourceforge.net/documentation/].