Table 1.
Docking calculations of interactions of EGCG with oxidized and reduced states of trypanothione reductase (TR).
| TRox (2JK6) | TRred (4ADW) | ||
|---|---|---|---|
| Lower energy | Lower energy | ||
| Binding Affinity (kcal/mol) | -7.39 | Binding Affinity (kcal/mol) | -7.09 |
| Ki | 3.85 µM | Ki | 6.40 µM |
| Rank Cluster/Total Cluster | 1/94 | Rank Cluster/Total Cluster | 1/113 |
| N° poses/Cluster | 36 | N° poses/Cluster | 14 |
| More prevalence | More prevalence | ||
| Binding energy (kcal/mol) | -7.39 | Binding energy (kcal/mol) | -6.40 |
| Ki | 3.85 µM | Ki | 20.49 µM |
| Rank Cluster/Total Cluster | 1/94 | Rank Cluster/Total Cluster | 3/117 |
| N° poses/Cluster | 36 | N° poses/Cluster | 50 |
Results of 500 docking runs performed with the AutoDock-based Lamarckian Genetic Algorithm (LGA). Grid map was built around the active site residues of TR on oxidized and reduced states.