The Lipinski parameters and the docking score of all target compounds.
| Compound | Docking score (PDB: 2QMJ) (kcal mol−1) | HBA (≤10) | HBD (≤5) | log P (−4.0–5) | PSA (0–150) Å2 | Interactions |
|---|---|---|---|---|---|---|
| 3a | −6.054 | 5 | 2 | 3.495 | 117.22 | HB (Asp327) |
| HB (His600) | ||||||
| Arene–H (Tyr299) | ||||||
| Arene–H (Trp406) | ||||||
| 3b | −6.295 | 5 | 2 | 4.087 | 117.22 | HB (Asp327) |
| HB (His600) | ||||||
| Arene–H (Tyr299) | ||||||
| Arene–H (Trp406) | ||||||
| 3c | −6.394 | 5 | 2 | 2.364 | 117.22 | HB (Asp327) |
| HB (His600) | ||||||
| HB (Asp443) | ||||||
| 3d | −6.598 | 5 | 2 | 2.403 | 117.22 | HB (Asp327) |
| HB (His600) | ||||||
| 3e | −6.385 | 5 | 2 | 3.648 | 117.22 | HB (Asp327) |
| HB (His600) | ||||||
| HB (Asp443) | ||||||
| 3f | −6.501 | 5 | 2 | 3.830 | 117.22 | HB (Asp327) |
| HB (His600) | ||||||
| HB (Asp443) | ||||||
| 3g | −6.212 | 5 | 2 | 3.793 | 117.22 | HB (Asp327) |
| HB (His600) | ||||||
| HB (Asp443) | ||||||
| 3h | −6.756 | 5 | 2 | 3.467 | 163.04 | HB (Trp441) |
| HB (Trp539) | ||||||
| HB (Arg526) | ||||||
| Arene–H (Tyr299) | ||||||
| Arene–H (Phe575) | ||||||
| 3i | −6.740 | 5 | 2 | 4.714 | 117.22 | HB (Asp327) |
| HB (His600) | ||||||
| HB (Asp443) | ||||||
| 3j | −6.193 | 6 | 2 | 2.668 | 130.11 | HB (Asp327) |
| HB (His600) | ||||||
| HB (Asp443) | ||||||
| 4 | −5.644 | 5 | 3 | 1.644 | 126.01 | HB (Asp203) |
| HB (His600) | ||||||
| HB (Met444) | ||||||
| HB (Phe450) | ||||||
| HB (Trp539) | ||||||
| Arene–H (Tyr299) | ||||||
| Arene–H (Trp406) | ||||||
| 5 | −5.516 | 5 | 2 | 2.112 | 123.21 | HB (Met444) |
| HB (Arg526) | ||||||
| HB (Trp539) | ||||||
| Arene–H (His600) | ||||||
| 6 | −5.695 | 6 | 4 | 1.265 | 155.11 | HB (Asp327) |
| HB (His600) | ||||||
| HB (Asp443) | ||||||
| Arene–H (Tyr299) | ||||||
| 7 | −5.694 | 6 | 4 | 3.216 | 170.13 | HB (Asp327) |
| HB (His600) | ||||||
| HB (Asp443) | ||||||
| Arene–H (Tyr299) | ||||||
| Arene–H (Trp406) | ||||||
| 8 | −5.974 | 5 | 3 | 0.750 | 126.01 | HB (Asp327) |
| HB (His600) | ||||||
| HB (Asp443) | ||||||
| Arene–H (Tyr299) | ||||||
| Acarbose | −7.8552 | 18 | 13 | −7.508 | 325.75 | HB (Arg526) |
| HB (Met444) | ||||||
| HB (His600) | ||||||
| HB (Asp203) | ||||||
| HB (Asp542) |