Table 2.
Virtual docking-based screening findings for the three more promising Loxosceles SMase D inhibitors (five conformations of each compound), using CLC Drug Discovery Workbench software 2.4 (QIAGEN Aarhus A/S, 2014).
| Compound | Total score (kcal.mol–1) | Flexible bonds | Hydrogen bonding score (kcal.mol–1) | Steric interaction score (kcal.mol–1) | Ligand conformation penalty (kcal.mol–1) |
|---|---|---|---|---|---|
| 1 | –74.80 | 7 | –10.99 | –68.32 | 4.51 |
| 1 | –74.40 | 7 | –11.45 | –67.32 | 4.38 |
| 1 | –74.27 | 7 | –11.04 | –67.63 | 4.40 |
| 1 | –67.70 | 7 | –11.90 | –61.16 | 5.36 |
| 1 | –67.10 | 7 | –17.73 | –54.36 | 5.00 |
| 5 | –54.18 | 4 | –7.24 | –50.14 | 3.20 |
| 5 | –53.88 | 4 | –7.31 | –49.36 | 2.79 |
| 5 | –53.30 | 4 | –6.64 | –48.89 | 2.23 |
| 5 | –52.19 | 4 | –7.21 | –46.41 | 1.43 |
| 5 | –51.65 | 4 | –2.00 | –50.45 | 0.80 |
| 6 | –55.31 | 4 | –2.00 | –61.23 | 7.93 |
| 6 | –52.74 | 4 | –2.00 | –58.36 | 7.62 |
| 6 | –49.05 | 4 | –2.00 | –54.30 | 7.25 |
| 6 | –48.23 | 4 | –7.73 | –46.68 | 6.18 |
| 6 | –47.22 | 4 | –4.00 | –49.99 | 6.77 |
Metal interaction score = 0 to all compounds.