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Molecular docking results.
| Compound | Compound 2D structure | Target and PDB ID | Structure with initial ligand | Grid box size | Affinity (kcal/mol) |
|---|---|---|---|---|---|
| Telocinobufagin (CAS: 472-26-4) |
|
NR3C1 (1NHZ) |
|
80∗80∗80 | −9.43 |
| Bax (homology modeling) |
|
90∗90∗90 | −7.9 | ||
| Beta-sitosterol (CAS: 83-46-5) |
|
Bcl-2 (homology modeling) |
|
70∗70∗70 | −8.21 |
| Caspase-3 (1NMS) |
|
90∗90∗90 | −7.16 |
