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