Table 4.
Interaction study of ENMD, apaziquone, and tirapazamine vs target models
| Ligand | Target protein model | Docking position | Interaction energy (kcal/mol) | Binding energy (kcal/mol) | Complex RMSD from MD simulation (Å) |
|---|---|---|---|---|---|
| ENMD (2-Methoxyoestra-1,3,5 (10), 16-tetraene-3-carboxamide) | AFR | 29 | -7.15 | -6.56 | 3.51 |
| AMR | 25 | -7.85 | -7.26 | 3.00 | |
| EAS | 24 | -6.94 | -6.34 | 0.97 | |
| EUR | 47 | -6.85 | -6.25 | 2.13 | |
| SAS | 26 | -7.06 | -6.46 | 2.00 | |
| Apaziquone (Eo9) | AFR | 10 | -7.1 | -5.61 | 2.50 |
| AMR | 10 | -6.89 | -5.91 | 2.00 | |
| EAS | 7 | -7.35 | -5.86 | 0.79 | |
| EUR | 3 | -7.41 | -5.40 | 3.07 | |
| SAS | 5 | -7.32 | -5.83 | 1.65 | |
| Tirapazamine | AFR | 5 | -5.62 | -5.61 | 0.71 |
| AMR | 10 | -5.73 | -5.65 | 1.35 | |
| EAS | 3 | -5.43 | -5.39 | 2.02 | |
| EUR | 6 | -5.58 | -5.56 | 1.50 | |
| SAS | 3 | -5.51 | -5.50 | 0.90 |