Table 6. Molecular Docking Results of Oxadiazole Analogues against Tubulin (PDB ID: 5LYJ).
| s. no. | compound | docking score (Kcal/mol) | Glide emodel | main electrostatic interactions |
|---|---|---|---|---|
| 1 | 6a | –8.333 | –59.246 | H-bond (Asn258; 2.59 Å) |
| 2 | 6b | –8.015 | –59.983 | H-bond (Asp251; 2.76 Å) |
| 3 | 6c | –7.803 | –60.283 | |
| 4 | 6d | –8.073 | –63.376 | |
| 5 | 6e | –7.795 | –61.691 | |
| 6 | 6f | –8.557 | –62.839 | H-bond (Asn258; 2.66 Å) |
| 7 | 6g | –8.558 | –69.876 | H-bond (Asn258; 2.61 Å); π-cationic (Lys352; 6.59 Å) |
| 8 | 6h | –8.144 | –56.749 | π-cationic (Lys352; 6.59 Å) |
| 9 | 6i | –8.839 | –59.598 | H-bond (Asn258; 2.30 Å) |
| 10 | 6j | –8.519 | –63.352 | |
| 11 | combretastatin A4 | –8.758 | –67.558 |