Table 2.
Free binding energy (ΔG) of isolated phytocompounds 1–14 and reference controls against EGFR (3POZ) and HER2 (3RCD) targets.
| # | Target | EGFR (3POZ.PDB) | HER2 (3RCD.PDB) |
|---|---|---|---|
| Docking Score (kcal/mol) | Docking Score (kcal/mol) | ||
| 1 | Amygdalin | −7.57 | −6.15 |
| 2 | Arachidic Acid | −6.46 | −5.87 |
| 3 | Benzyl-beta gentiobioside | −6.8 | −6.03 |
| 4 | Centaureidin | −8.26 | −7.07 |
| 5 | Diosgenin | −9.77 | −10.1 |
| 6 | Glycine | −5.03 | −4.27 |
| 7 | Kaempferol | −8.46 | −7.1 |
| 8 | Linoleic Acid | −6.99 | −5.73 |
| 9 | Monohydroxy spirostanol | −9.74 | −9.19 |
| 10 | Oleic Acid | −6.45 | −5.84 |
| 11 | Palmitic Acid | −5.99 | −5.47 |
| 12 | Palmitoleic Acid | −5.92 | −5.5 |
| 13 | Prunasin | −8.14 | −6.14 |
| 14 | Stearic Acid | −6.2 | −5.53 |
| Tak-285 (control) | −9.71 | −9.21 | |
| Lapatinib (control) | −9.64 | −9.76 |