Table 7.
Molecular docking simulations results and TS performance score for the best repurposing candidates.
| Name | Code | TS | LE (kcal/mol Per Heavy Atom) | ΔG (kcal/mol) | pKd (M) | H-Bonding Residues | H-Bond Length (Å) |
|---|---|---|---|---|---|---|---|
| Benzthiazide | DB00562 | 2.85 | 0.3669 | −9.539 | 6.992 | Gly578 | 2.155 |
| Tyr583 | 2.246 | ||||||
| Asp470 | 1.839 | ||||||
| Asp470 | 2.328 | ||||||
| Glu503 | 2.095 | ||||||
| Entacapone | DB00494 | 1.96 | 0.3521 | −7.746 | 5.678 | Trp518 | 2.987 |
| Tyr577 | 2.891 | ||||||
| Tyr583 | 2.690 | ||||||
| Tyr475 | 1.908 | ||||||
| Tyr475 | 2.592 | ||||||
| Lodoxamide | DB06794 | 1.96 | 0.3744 | −7.862 | 5.763 | Asn471 | 2.647 |
| Gly472 | 2.720 | ||||||
| Gly473 | 2.844 | ||||||
| Gly473 | 1.732 | ||||||
| Tyr583 | 1.753 | ||||||
| Glu503 | 2.870 |