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Table 3 Types of interactions of the newly designed EGFRWT inhibitors

From: Design of more potent quinazoline derivatives as EGFRWT inhibitors for the treatment of NSCLC: a computational approach

Entry

Binding affinities (kcal/mol)

Hydrogen bond (B. distance (Å))

Other interactions

Conventional hydrogen bond

Carbon hydrogen bond

Hydrophobic

Halogen

Electrostatic

SFD1

− 8.8

PRO794 (2.29)

GLN791 (3.35) and PHE795 (3.51)

PHE795, GLY796, ALA743, MET793, LEU844, LYS745, LEU788, LEU718, VAL726, and ALA743

  

SFD2

− 9

PRO794 (2.71) and LYS745 (2.13)

PHE795 (3.33) and TYR801 (3.63)

PHE795, GLY796, LEU718, ALA743, LEU844, VAL726, and LYS745

  

SFD3

− 9

PRO794 (2.52) and LYS745 (1.92)

GLN791 (3.59) and PHE795 (3.38)

PHE795, GLY796, ALA743, MET793, LEU844, LYS745, LEU788, LEU718, and VAL726

LEU788

 

SFD4

− 9.2

PRO794 (2.46) and THR790 (2.32)

GLN791 (3.33) and MET793 (3.79)

PHE795, GLY796, MET793, LEU844, MET766, LEU718, LEU844, and VAL726

ALA743 and LEU788

LYS745

SFD5

− 9

PRO794 (2.47) and LYS745 (2.00)

GLN791 (3.60) and PHE795 (3.51)

PHE795, GLY796, MET793, LEU844, LEU718, VAL726, ALA743, and LYS745

  

SFD6

− 8.9

PRO794 (2.59)

PHE795 (3.35) and TYR801 (3.61)

PHE795, GLY796, LEU844, LEU718, ALA743, VAL726, and LYS745

  

SFD7

− 9.1

PRO794 (2.36) and THR854 (2.89)

GLN791 (3.46) and PHE795 (3.47)

PHE795, GLY796, ALA743 (2), MET793, LEU844 (2), MET766, CYS775, MET766, LEU718, VAL726, and LYS745

GLU762

 

SFD8

− 9.3

PRO794 (2.61) and LYS745 (2.23)

PHE795 (3.35) and TYR801 (3.62)

PHE795, GLY796, LEU844, LEU718, VAL726, ALA743, and LYS745

  

SFD9

− 9.2

PRO794 (2.43)

GLN791 (3.52) and PHE795 (3.42)

PHE795, GLY796, ALA743, MET793, LEU788, LEU718, LEU844, VAL726, and LYS745

  

SFD10

− 9.5

THR790 (2.33)

PRO794 (3.31)

LYS745, LEU792, LYS728, PRO794, and VAL726

ALA743, ILE744, and LEU788

LYS745

STD DRG

− 7.5

GLN791 (3.37) and GLY796 (3.52)

 

LYS745,VAL726, LEU718, ALA743, and CYS797

 

ASP855