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Table 8 Types of amino acid interactions of the designed compounds and the active site of the EGFR receptor

From: In-silico activity prediction, structure-based drug design, molecular docking and pharmacokinetic studies of selected quinazoline derivatives for their antiproliferative activity against triple negative breast cancer (MDA-MB231) cell line

S/no Hydrogen bond interactions Distance (Å) Electrostatic and hydrophobic interactions
1 LYS745, ASP855 and ARG841 conventional hydrogen bond 2.32, 2.28 and 2.49 ASP855 Pi-Anion
    VAL726, LYS745, ALA743, LEU844 and ARG841 Pi-Alkyl
  GLU762 carbon–hydrogen bond 2.24  
2 MET793, CYS797 and ASP855 conventional hydrogen bond 1.66, 2.26 and 1.87 LYS745 Pi-Cation
    ASP800 Pi-anion
  LEU792, MET793 and ASP800 carbon–hydrogen bond 2.77, 2.92 and 2.87 GLY796 Pi-Sigma
    MET790 and CYS797 Pi-Sulfur
    LEU844 Alkyl
    VAL726, ALA743 and LEU844 Pi-Alkyl
3 THR854 and GLU762 carbon–hydrogen bond 2.51, 2.64 and 2.98 LYS745 and LEU788 Alkyl
    ALA743, LYS745, LEU788, MET790, CYS775, MET793, LEU844 and LYS852 Pi-Alkyl
4 ALA743 conventional hydrogen bond 1.67 LYS745 Pi-Sigma
    MET790 and CYS797 Pi-Sulfur
  LYS745 Pi-cation hydrogen bond 3.03 LYS745, VAL726, ALA743, MET790 and LEU844 Pi-Alkyl
5 MET793 conventional hydrogen bond 2.54 LEU718 and LEU792 Alkyl
    CYS797, MET790, LEU844, LEU718, ALA743, CYS775 and
  LEU792, GLN791 and ARG776 carbon–hydrogen bond 2.98, 2.90 and 3.17 LYS852 Pi-Alkyl
6 LYS745 and ASP855 conventional hydrogen bond 1.54 and 2.68 ASP855 Pi-anion
    VAL726, LYS745 and ALA743 Pi-Alkyl
  GLU762, ASN842 and ARG841 carbon–hydrogen bond 2.63, 2.73, 2.97 and 2.49  
7 LYS745 and ARG841 conventional hydrogen bond 3.04 and 2.23 CYS775 Pi-Sulfur
    CYS797 Alkyl
    LEU844, VAL726, ALA743 and MET790 Pi-Alkyl
8 LYS745 and ARG841 conventional hydrogen bond 1.77 and 2.37 ASP855 Pi-anion
    MET790 Pi-Sulfur
  GLU762 carbon–hydrogen bond 2.37 VAL726 Band ALA743 Pi-Alkyl
9 LYS745 and ASP855 conventional hydrogen bond 2.17 and 3.01 ASP855 Pi-anion
    MET790 and GLN791 Amide Pi-Stacked
  LYS745 and GLU762 carbon–hydrogen bond 3.02 and 2.20 LYS745, VAL726, ALA743, MET790 and LEU844 Pi-Alkyl
10 MET793, CYS797 and THR854 conventional hydrogen bond 1.48, 2.28 and 1.83 ASP800 Pi-anion
    GLY796 Pi-Sigma
  LEU792 and ASP800 carbon–hydrogen bond   CYS797 Pi-Sulfur
   2.52 and 2.85 LEU844 Alkyl
    VAL726, ALA743, LEU844, MET790, LEU844, CYS797 and LYS745 Pi-Alkyl