Table 6 Docking scores and several Amino acid residues interactions between the designed compounds and the active sites of the EGFR receptor (pdb id = 2ITO)
S/no | MolDock score | Rerank score | amino acid residues | Category | Type of interactions |
|---|---|---|---|---|---|
1 | -137.652 | -100.296 | LYS745 ARG841 ARG841 ASP837 VAL726 LYS745 PRO877 LYS745 LEU747 ILE759 ALA722 | Electrostatic Electrostatic Electrostatic Electrostatic Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic | Pi-Cation Pi-Cation Pi-Cation Pi-Anion Alkyl Alkyl Pi-Alkyl Pi-Alkyl Pi-Alkyl Pi-Alkyl Pi-Alkyl |
2 | -157.482 | -119.221 | GLY857 GLY857 GLU762 ARG841 GLU758 ASP837 PHE723 ALA755 LEU747 ILE759 PRO877 | Hydrogen bond Hydrogen bond Hydrogen bond Electrostatic Electrostatic Electrostatic Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic | Conventional Carbon-Hydrogen Carbon-Hydrogen Pi-Cation Pi-anion Pi-anion Pi-Pi stacked Pi-alkyl Pi-alkyl Pi-alkyl Pi-alkyl |
3 | -153.96 | -105.477 | THR854 THR790 GLY796 ASP800 LYS745 MET766 MET766 CYS797 LYS745 MET766 LEU788 LEU718 LYS728 LEU792 VAL726 VAL726 ALA743 LYS745 | Hydrogen bond Hydrogen bond Hydrogen bond Hydrogen bond Electrostatic Other Other Other Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic | Conventional Carbon-Hydrogen Carbon-Hydrogen Carbon-Hydrogen Pi-Cation Pi-Sulfur Pi-Sulfur Pi-Sulfur Alkyl Alkyl Alkyl Pi-Alkyl Pi-Alkyl Pi-Alkyl Pi-Alkyl Pi-Alkyl Pi-Alkyl Pi-Alkyl |
4 | -156.961 | -53.2419 | LYS745 MET793 CYS775 MET793 LEU844 VAL726 LYS745 LEU718 ALA743 MET793 LEU844 | Hydrogen bond Hydrogen bond Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic | Conventional Pi-Donor Alkyl Alkyl Alkyl Pi-Alkyl Pi-Alkyl Pi-Alkyl Pi-Alkyl Pi-Alkyl Pi-Alkyl |
5 | -150.758 | -84.7712 | LYS745 SER719 ASP800 ASP855 LEU718 LEU718 VAL726 VAL726 ALA743 LYS745 MET766 LEU788 LEU844 CYS797 LEU718 | Hydrogen bond Hydrogen bond Electrostatic Electrostatic Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic | Conventional Carbon-Hydrogen Pi-Anion Pi-Anion Pi-Sigma Alkyl Alkyl Pi-Alkyl Pi-Alkyl Pi-Alkyl Pi-Alkyl Pi-Alkyl Pi-Alkyl Pi-Alkyl Pi-Alkyl |
6 | -161.369 | -117.521 | GLY724 LYS745 GLU762 ASP855 PHE723 PHE723 ALA755 LEU747 ALA743 LEU844 LEU718 LEU792 VAL726 LYS745 LEU747 ILE759 | Hydrogen bond Hydrogen bond Electrostatic Electrostatic Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic | Conventional Pi-Cation Pi-Anion Pi-Anion Pi-Sigma Pi-Pi T-shaped Alkyl Alkyl Pi-Alkyl Pi-Alkyl Pi-Alkyl Pi-Alkyl Pi-Alkyl Pi-Alkyl Pi-Alkyl Pi-Alkyl |
7 | -162.572 | -127.635 | GLY724 ALA755 LYS745 GLU762 PHE723 PHE723 ALA743 LEU844 LEU718 ALA743 VAL726 LYS745 VAL726 LEU747 ILE759 | Hydrogen bond Hydrogen bond Hydrogen bond Electrostatic Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic | Conventional Conventional Pi-Cation Pi-Anion Pi-Sigma Pi-Pi T-shaped Pi-Alkyl Pi-Alkyl Pi-Alkyl Pi-Alkyl Pi-Alkyl Pi-Alkyl Pi-Alkyl Pi-Alkyl Pi-Alkyl |
Template | -133.711 | -103.969 | LYS745 ASN842 ARG841 ASP855 ARG841 VAL726 ALA743 LYS745 LEU788 LEU844 ARG841 LEU718 VAL726 | Hydrogen bond Hydrogen bond Hydrogen bond Electrostatic Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic | Conventional Conventional Pi-Cation Pi-Anion Pi-Sigma Pi-Alkyl Pi-Alkyl Pi-Alkyl Pi-Alkyl Pi-Alkyl Pi-Alkyl Pi-Alkyl Pi-Alkyl |
DOX | -104.364 | -29.958 | ASP855 PHE723 ALA755 GLU762 ASP837 ASP855 GLY724 LYS745 LYS745 GLU762 PHE723 ALA722 LYS745 | Hydrogen bond Hydrogen bond Hydrogen bond Hydrogen bond Hydrogen bond Hydrogen bond Hydrogen bond Electrostatic Hydrogen bond Electrostatic Hydrophobic Hydrophobic Hydrophobic | Conventional Conventional Conventional Conventional Conventional Conventional Carbon-Hydrogen Pi-Cation Pi-Cation Pi-Anion Pi-Pi T-shaped Pi-Alkyl Pi-Alkyl |