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Table 1 The interactions of the synthesized compounds with active sites of EGFR kinase

From: Design, efficient synthesis and molecular docking of some novel thiazolyl-pyrazole derivatives as anticancer agents

Compound Binding energy (Kcal/mol) No. of H-bonds Length of H-bonds Formed amino acids with H-bonds
Reference legend: erlotinib ([6,7-bis (2-methoxy-ethoxy)quinazoline-4-yl]-(3-ethynylphenyl)amine) − 3.3 3 3.15 A
2.70 A
4.43 A
GLN 767
MET 769
GLY 772
3a − 1.6 1 3.88 A CYS 773
3b − 0.3 1 4.26 A VAL 702
6a − 1.3 1 4.46 A LYS 721
6b − 1.3 1 4.83 A LYS 721
6c − 1.4 4 4.16 A
4.16 A
4.61 A
4.44 A
MET 742
HIS 781
LYS 721
GLY 772
6d − 3.0 3 4.49 A
3.93 A
4.58 A
ASP 776
LYS 721
LYS 721
10a − 3.4 6 3.50 A
3.42 A
3.84 A
3.85 A
4.77 A
4.79 A
MET 769
MET 769
LEU 694
LEU 694
LYS 721
GLY 772
11 − 1.1 3 4.05 A
4.33 A
3.38 A
MET 742
VAL 702
THR 766
15a − 2.2 3 4.51 A
4.51 A
3.93 A
Lys 721
Gly 772
Cys 773
15b − 0.8 1 3.75 A Lys 721
15c − 1.1 1 4.32 A Lys 721
17
19 − 1.1 1 4.46 A Lys 721
21 − 1.3 2 3.60 A
375 A
GLY 772
LYS 721