Table 6.
Molecular docking glid G-scoring, RMSD, interaction results of the investigated compounds towards FGFR1 receptor (PDB ID: 5UR1).
| Compounds | Glid G-score | RMSD | Interaction | Type | Distance |
|---|---|---|---|---|---|
| Re-docked inhibitor | − 6.290 | 0.792 | NH→ALA564 | H-Bond | 2.34 |
| ASP641→(C–O) | H-Bond | 2.17 | |||
| ALA564→(C = N) | H-Bond | 2.34 | |||
| LYS514—Ar. ring | π-cation | 5.51 | |||
| ASP641→Cl | halogen bond | 2.92 | |||
| Doxorubicin | − 5.760 | 0.565 | OH→ASN628 | H-Bond | 1.97 |
| ASN568→(C=O) | H-Bond | 2.58 | |||
| ASP641→(C=O) | H-Bond | 2.63 | |||
| ASP641→(C–O) | H-Bond | 2.60 | |||
| LYS514—Ar. ring | π-cation | 5.19 | |||
| 2e | No interaction | ||||
| 2f | − 3.015 | 0.814 | ARG576→(N=O) | H-Bond | 1.85 |
| ARG576—(N=O–) | Salt bridge | 4.83 | |||
| LYS566—(N=O–) | Salt bridge | 4.79 | |||
| LYS482—Ar. ring | π-cation | 6.31 | |||
| 4d | − 2.002 | 0.789 | LYS482—(N=O–) | Salt bridge | 2.9 |
| LYS482—Ar. ring | π-cation | 6.29 | |||
| 4c | No interaction | ||||
| 2d | No interaction | ||||
| 4b | No interaction | ||||
| 2a | − 5.440 | 1.900 | OH→ASP641 | H-Bond | 1.63 |
| LYS514→OH | H-Bond | 2.39 | |||
| 2b | − 3.744 | 1.764 | ASP641→OH | H-Bond | 2.06 |
| 4a | − 1.978 | 1.925 | NH→ASP641 | H-Bond | 2.1 |
| 2c | No interaction | ||||
Glide G-score: Kcal/mol, RMSD and distance: Å.