Table 2 Interaction detail of EGFR with 4-methyl-5-oxo-tetrahydrofuran-3-yl acetate and methyl 4-hydroxy-3-methoxybenzoate
Compound | Docking Score | Interactions details | |||||||
|---|---|---|---|---|---|---|---|---|---|
Ligand | Â | Receptor (EGFR) | Â | Â | Interaction | Distance | E(kcal/mol) | ||
PH-1 | -5.4888 | C | 5 | OG1 | THR | 766 | H-donor | 3.18 | -0.6 |
O | 6 | NZ | LYS | 721 | H-acceptor | 3.19 | -9.3 | ||
O | 10 | OG1 | THR | 830 | H-acceptor | 2.98 | -2.0 | ||
O | 10 | N | ASP | 831 | H-acceptor | 2.94 | -1.3 | ||
PH-2 | -4.9394 | O | 7 | OG1 | THR | 766 | H-donor | 2.99 | -2.0 |
Geftimib | -7.2019 | N | 11 | CA | ASP | 831 | H-acceptor | 3.64 | -0.6 |
Lapatinib | -7.5156 | C | 56 | OG1 | THR | 830 | H-donor | 3.38 | -0.5 |
6-ring | Â | CB | LEU | 694 | Pi-H | 3.99 | -0.7 | ||