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Table 6 various types of Amino acid interactions between the potential hit 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

Complex Hydrogen bond interactions Distance (Å) Electrostatic and Hydrophobic interactions
6 MET793 conventional hydrogen bond 1.86 MET790 Pi-Sulfur
  LEU792 and GLN791 carbon–hydrogen 2.46 and 2.85 ALA743, LEU718, LEU792, CYS775, MET790, MET793,
    LEU844, VAL726 and LYS745 Alkyl
    ALA743, LEU844, LEU718, LYS745 and LEU788 Pi-Alkyl
10 MET793 conventional hydrogen bond 2.14954 LYS745 Pi-cation
  LEU792 and ALA743 carbon–hydrogen bond 2.79 and 3.14 LYS745 Pi-Sigma
    CYS775 Pi-Sulfur
    CYS775, MET790, MET793 and LEU718 Alkyl
    ALA743, MET790, LEU844, MET793 and LEU844 Pi-Alkyl
13 MET793 conventional hydrogen bond 1.61 LEU718 Pi-Sigma
  LEU792, GLN791 and GLU762 carbon–hydrogen bond 2.45, 2.84 and 2.89 MET790 Pi-Sulfur
    LEU718, CYS775, MET790, MET793 and LEU844 Alkyl
    LEU718, VAL726, ALA743, LEU844, LYS745 and LEU788 Pi-Alkyl
16 MET793 conventional hydrogen bond 1.65 CYS775 Pi-Sulfur
  LEU792 carbon–hydrogen bond 2.55 CYS775, MET793, LYS745, LEU788 and MET790 Alkyl
    VAL726, ALA743, LYS745, MET790, LEU844, ALA743, MET793 and LEU718 Pi-Alkyl
17 MET793 conventional hydrogen bond 2.35 MET790 Pi-Sulfur
  LEU792, ASN842 and GLN791 carbon–hydrogen bond 2.85, 2.73 and 2.69 LEU718 and LEU792 Alkyl
    VAL726, ALA743, LEU844, LEU718, VAL726, CYS775, MET790, MET793 and LEU844 Pi- Alkyl
18 SER719 conventional hydrogen bond 2.88 ASP855 Pi-anion
    LEU844, VAL726, ALA743, LYS745 and MET790 Pi- Alkyl
19 LYS745 and MET793 conventional hydrogen bond 2.92 and 2.96 LYS745 Pi-Cation
    LYS745 Pi-Sigma
    MET790 Pi-Sulfur
    VAL726, ALA743, LYS745, MET790, LEU788, LEU718
    And LEU792 Pi- Alkyl
20 LYS745 and MET793 conventional hydrogen bond 1.98 and 2.19 ASP855 Pi-Anion
    MET790 Pi-Sulfur
  GLN791 1.83 LEU844, ALA743, CYS775, MET790 and MET793 Pi- Alkyl
Gefitinib GLN791 conventional hydrogen bond 2.81 MET790 Pi-Sulfur
  ALA743, GLU762, ASP855, ARG841, ASN842 and ASP855 2.89, 3.01,2.75, 2.77,2.61,2.95, and 2.25 ARG841, LEU718 and VAL726 Alkyl
    LYS745, MET790, ALA743 and LEU844 Pi- Alkyl