Table 1 Properties of the docked conformations
Receptor | b20S | b20S | h20S |
|---|---|---|---|
Thr1 proximity to | Ester group of lactone ring | Epoxy ring | Ester group of lactone ring |
Binding Energy | -6.37 Kcal/mol | -7.62 Kcal/mol | -6.92 Kcal/mol |
Ligand efficiency | -0.19 | -0.22 | -0.2 |
Inhibitoin constant | 21.29 µM | 2.59 µM | 8.45 µM |
Intermolecular energy | -7.71 Kcal/mol | -8.07 Kcal/mol | -7.57 Kcal/mol |
Total internal energy | -0.03 Kcal/mol | -0.93 Kcal/mol | -0.73 Kcal/mol |