Table 3.
Top hit compounds for docking torhodesain and corresponding energy values for human cathepsin L.
| Compounds | Class of compound | Rerank Pose Score | H-bonding (kJ/mol) | ETotal (kJ/mol) | |||
|---|---|---|---|---|---|---|---|
| T. brucei | Human | T. brucei | Human | T. brucei | Human | ||
| 8-Hydroxylheptadeca-4,6-diyn-3-yl acetate | diacetylene | -105.81 | -92.08 | -2.77 | -2.70 | -134.90 | -109.49 |
| Cissampeloflavone | phenolic | -105.24 | -103.15 | -4.81 | -8.14 | -159.29 | -151.00 |
| Ningpogenin | iridoid | -101.68 | -66.52 | -12.27 | -8.05 | -138.13 | -81.82 |
| Vismione D | phenolic | -97.84 | -82.51 | -2.50 | -6.23 | -110.79 | -95.88 |
| 8-Hydroxyheptadeca-1-ene-4,6-diyn-3-yl acetate | diacetylene | -93.68 | -92.38 | -3.63 | -2.78 | -129.03 | -113.74 |
| K777a | --- | -87.75 | --- | -6.61 | --- | -135.61 | --- |
a N-methylpiperazine-Phe-homoPhe-vinylsulfone-phenyl