Table 3 Interactions details of HER2 with 4-methyl-5-oxo-tetrahydrofuran-3-yl acetate and methyl 4-hydroxy-3-methoxybenzoate
Compound | Docking Score | Interactions details | |||||||
|---|---|---|---|---|---|---|---|---|---|
Ligand | Â | Receptor (HER2) | Â | Â | Interact | Distance | E(kcal/mol) | ||
PH-1 | -4.9760 | O | 6 | N | MET | 801 | H-acceptor | 3.08 | -2.8 |
PH-2 | -5.5790 | O | 7 | OD2 | ASP | 863 | H-donor | 3.03 | -3.0 |
6-ring | Â | CG2 | VAL | 734 | Pi-H | 3.84 | -1.1 | ||
Canertinib | -7.3353 | 6-ring | Â | CG2 | VAL | 734 | Pi-H | 4.07 | -0.5 |
Affitinibe | Â | Â | Â | Â | ASP | 763 | Â | Â | Â |