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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