Predicting In Silico Which Mixtures of the Natural Products of Plants Might Most Effectively Kill Human Leukemia Cells?

Figure 2

Aloe emodin was predicted to be bound at the centre surrounded by the amino acid residues from the active site of 2GDZ. It can be seen that aloe emodin forms 4 hydrogen bonded interactions with the residues of the active site. These hydrogen bonded interactions are partly responsible for stabilizing the ligand-protein complex. In addition the hydrophobic interactions present between the ligand and the protein are displayed as wireframe spheres.