Table 3 Parameters of molecular docking box and docking binding energy
Target | Ligand | Grid center | NPTs | Binding energie | ||||
|---|---|---|---|---|---|---|---|---|
ECT2 | Lenvatinib | 59 | 72 | 72 | -31.42 | -20.35 | -48.11 | -7.3 (kcal/mol) |
ECT2 | Regorafenib | 59 | 72 | 72 | -31.42 | -20.35 | -48.11 | -8.0 (kcal/mol) |
ECT2 | Sorafenib | 59 | 72 | 72 | -31.42 | -20.35 | -48.11 | -8.5 (kcal/mol) |
NDC80 | Lenvatinib | 36 | 47 | 31 | 3.74 | 27.09 | 44.14 | -6.7 (kcal/mol) |
NDC80 | Regorafenib | 36 | 47 | 31 | 3.74 | 27.09 | 44.14 | -7.9 (kcal/mol) |
NDC80 | Sorafenib | 36 | 47 | 31 | 3.74 | 27.09 | 44.14 | -7.6 (kcal/mol) |
RACGAP1 | Lenvatinib | 35 | 39 | 36 | 13.48 | 1.87 | 12.16 | -7.6 (kcal/mol) |
RACGAP1 | Regorafenib | 35 | 39 | 36 | 13.48 | 1.87 | 12.16 | -9.3 (kcal/mol) |
RACGAP1 | Sorafenib | 35 | 39 | 36 | 13.48 | 1.87 | 12.16 | -9.1 (kcal/mol) |