Table 4.
Top hit compounds for docking to trypanothione reductase (TR) and corresponding values for human glutathione reductase.
| Compounds | Class of compound | Rerank Pose Score | H-bonding (kJ/mol) | ETotal (kJ/mol) | |||
|---|---|---|---|---|---|---|---|
| T. brucei | Human | T. brucei | Human | T. brucei | Human | ||
| 3-Geranylemodin | quinone | -138.76 | -103.23 | -15.08 | -2.91 | -207.63 | -178.49 |
| Cissampeloflavone | phenolic | -135.28 | 20.09 | -5.62 | -2.06 | -159.57 | -166.18 |
| 8-Hydroxyheptadeca-1-ene-4,6-diyn-3-yl acetate | diacetylene | -132.24 | -155.71 | -11.30 | -2.72 | -197.78 | -181.85 |
| Aculeatin D | miscellaneous | -129.51 | -142.87 | -1.14 | 3.38 | -178.63 | -182.96 |
| Vismione D | phenolic | -127.88 | -155.17 | -6.95 | -4.75 | -155.87 | -187.92 |
| FADa | --- | -162.98 | -295.81 | -17.69 | -33.86 | -207.63 | -351.32 |
a Flavin adenine dinucleotide; co-crystallized ligand.