Table 2 Binding affinity and interaction results of bioactives in the ligand binding domain of EGFR (4ZAU) protein.
Compound | Docking score | Glide energy (kcal/mol) | Ligand atom interaction (H-Bond)/ π-cation | Bond length |
|---|---|---|---|---|
Neoschaftoside | − 10.765 | − 63.293 | –OH of ligand to PRO794 –OH of ligand to LEU718 –OH of ligand to ASN842 –OH of ligand to ARG841 –OH of ligand to GLU762 | 2.43 1.87 1.83 1.71 1.68 |
Rutin | − 10.525 | − 58.6 | –OH of ligand to ARG 841 –OH of ligand to ASN 842 –OH of ligand to ASP855 –OH of ligand to LEU718 | 2.09 2.16 2.17 1.85 |
Buddlenol | − 7.345 | − 51.637 | –OH of ligand to MET 793 –OH of ligand to GLN 791 –OH of ligand to GLU 804 | 2.43 1.88 2.01 |
l-quebrachitol | − 6.804 | − 46.193 | –OH of ligand to GLU 804 –OH of ligand to GLU 804 | 1.91 2.12 |
Erlotinib | − 7.925 | − 47.922 | –N of ligand to MET 793 –O of ligand to CYS 797 | 2.13 1.67 |
Osimertinib | − 7.302 | − 53.397 | NH of ligand to PHE 723 NH of ligand to ASP 855 | 2.51 2.81 |
