Table 1. Average binding free energies computed from the MD trajectories.
Molecule | Target/Enzyme | Binding Free Energy (kcal/mol) |
---|---|---|
Artemisinin | PfATP6* | −6.5 |
Fe-artemisinin | PfATP6* | −8.3 |
Thapsigargin | PfATP6* | −6.7 |
Artemisinin | Mammalian SERCA (1SU4) | −4.2 |
Fe-artemisinin | Mammalian SERCA (1SU4) | −5.1 |
Thapsigargin | Mammalian SERCA (1SU4) | −9.1 |
*Modelled using 1SU4 as described in text.