Table 3. Comparison of Predicted Binding Affinities of Active Benzimidazole-Containing Quinolinyl Oxadiazoles and Quinoline Schiff Bases and Acarbose against AGI Activity.
| ligand | binding energy | intermol. or internal energy | internal energy | torsional energy | unbound energy | H bonds/AA | π–π bonds/AA |
|---|---|---|---|---|---|---|---|
| 8d | –8.45 | –8.75 | 0 | 0.3 | 0 | NA | 2/Lys776, Lys513 |
| 8a | –8.08 | –8.38 | 0.05 | 0.3 | 0.05 | NA | 2/Lys776, Lys513 |
| 8e | –7.95 | –8.84 | –0.46 | 0.89 | –0.46 | NA | NA |
| 8b | –7.77 | –8.66 | –0.65 | 0.89 | –0.65 | NA | 1/Lys513 |
| 8f | –7.5 | –8.4 | –0.51 | 0.89 | –0.51 | NA | 1/Lys513 |
| 8c | –7.08 | –7.98 | –0.53 | 0.89 | –0.53 | NA, 3/Arg520, Lys534 | 2/Lys776, Lys513 |
| acarbose | –14.38 | –18.25 | –5.52 | 3.88 | –5.52 | Val779 | NA |