Table 1. Molecular Docking Analysis of the Top Ten Results: Biophysical Interaction of Poly-m-chloroaniline with Human Topoisomerase III B Domaina.
| name of solution | TBE (kcal/mol) | AvdW energy (kcal/mol) | RvdW energy (kcal/mol) | ACE (kcal/mol) |
|---|---|---|---|---|
| 8 | –48.93 | –24.64 | 14.62 | –15.55 |
| 10 | –43.79 | –18.49 | 4.68 | –12.94 |
| 2 | –42.81 | –21.80 | 5.46 | –10.32 |
| 6 | –37.32 | –19.93 | 3.58 | –9.71 |
| 9 | –34.21 | - 16.36 | 8.59 | –11.08 |
| 3 | –33.34 | –19.88 | 9.34 | --8.00 |
| 5 | –22.11 | –17.94 | 8.61 | –2.60 |
| 1 | –21.03 | –26.08 | 46.77 | –14.17 |
| 4 | 64.43 | –25.96 | 153.55 | –11.92 |
| 7 | 550.70 | –36.74 | 176.19 | –10.59 |
a
TBE is the total binding energy; AvdW is the attractive van der Waals force; RvdW is the repulsive van der Waals force; ACE is the atomic contact energy.