Table 1 The score binding (kcal/mol) and the detailed interactions of the all designed analogues within EGFR target (1M17)
Entry | Binding energy (kcal/mol) | Amino Acid | Ligand involved moiety | Type of interaction |
|---|---|---|---|---|
7a | − 8.2 | Leu 820, Phe 699, Leu 694, Val 702, Asp 831, Val 702, Ala 719, Leu 694, Met 769 Thr 766, Gln 767, Leu 768, Lys 721, Gly 695 | Quinazoline & phenyl moiety | Pi interactions: pi-Anion, Pi-Pi Stacked, pi-alkyl, pi-sigma Vander waals |
7b | − 8.9 | Leu 820, Phe 699, Leu 694, Val 702, Asp 831, Val 702, Ala 719, Met 769 Gly 697, Gly 695, Thr 766, Lys 721 Gln 767, Leu 768 | Quinazoline & phenyl moiety | Pi interactions: pi-Anion, Pi-Pi Stacked, pi-alkyl Vander waals |
7c | − 8.8 | Leu 820, Phe 699, Leu 694, Val 702, Asp 831, Val 702, Ala 719, Met 769 Gly 695, Thr 766, Lys 721, Gln 767, Leu 768 | Quinazoline & phenyl moiety | Pi interactions: pi-alkyl, pi-sigma Vander waals |
7d | − 9.0 | Phe 699, Val 702, Val 702, Ala 719 Gly 695, Thr 766, Thr 830, Gln 767, Leu 768, Leu 820, Leu 694, Met 769, Gly 772 | Quinazoline & phenyl moiety | Pi interactions: pi-Anion, Pi-Pi Stacked, pi-alkyl Vander waals |
7e | − 8.2 | Leu 820, Phe 699, Leu 694, Val 702, Asp 831, Ala 719, Leu 694, Met 769, Leu 768 Thr 830, Gln 767, Pro 770, Lys 721, Gly 772, Glu 738 | Quinazoline & phenyl moiety | Pi interactions: pi-Anion, Pi-Pi Stacked, pi-alkyl, pi-sigma Vander waals |
7f | − | Leu 820, Phe 699, Leu 694, Val 702, Asp 831, Ala 719, Leu 694 Gly 772, Leu 768, Gln 767, Thr 766, Leu764, Glu 738, Lys 721, Thr 830 | Quinazoline & phenyl moiety | Pi interactions: pi-Anion, Pi-Pi Stacked, pi-alkyl Vander waals |
7g | − 9.2 | Asp 831, Phe 699, Val 702, Ala 719, Lys 721, Leu 820, Leu 694 Gly 695, Gly 697, Thr 830, Gly 772, Met 769, Cys 773, Thr 766 | Quinazoline & phenyl moiety | Pi interactions: pi-Anion, pi-alkyl Vander waals |
7h | − 8.6 | Asp 831, Met 42, Phe 699, Val 702, Ala 719, Lys 721, Lue 820 Cys 751, Gly 772, Met 769, Thr 766 | Quinazoline & phenyl moiety | Pi interactions: pi Anion, Pi-Sulfur, Pi-Pi Stacedk, Pi-Alkyl Vander waals |
7i | − 9.7 | Asp 831 Leu 768, LEU 820, Val 702, Leu 694, Ala 719 Met 769, Thr 766, Thr 830, Glu 738, Lys 721, Phe 699 | hydrazine moiety Quinazoline & phenyl moiety | Hydrogen bond Pi interactions: pi-sigma, pi- alkyl Vander waals |
7j | − 9.7 | Thr 830, Asp 831 Leu 820, Phe 699, Leu 694, Val 702 Gly 772, Lys 721, Met 769, | hydrazine moiety Quinazoline & phenyl moiety | Hydrogen bond Pi interactions (pi-Anion, Pi-Pi Stacked, pi-alkyl Vander waals |
7k | − 10.1 | Thr 830, Asp 831 Leu 820, Phe 699, Leu 694, Val 702 Gly 772, Lys 721, Met 769 | hydrazine moiety Quinazoline & phenyl moiety | Hydrogen bond Pi interactions: pi-Anion, Pi-Pi Stacked, pi-alkyl Vander waals |
7l | − 9.9 | Arg 817 Leu 694, Val 702, Leu 820, Leu 764, Lys 721, Met 742 Gly 772, Met 769, Ala 719, Thr 766, Glu 738, Asp 831, Thr 830, Cys 773, Asn 818 | Dimethyl Urea moiety Quinazoline & phenyl moiety | Hydrogen bond Pi interactions: pi-sigma, pi-alkyl Vander waals |
7m | − 9.4 | Lys 721 Asp 831, Val 702, Ala 719, Leu 764, Met 742 Phe 699, Thr 766, Leu 820, Gly 772, Cys 773, Arg 817 | C=O moiety Quinazoline & phenyl moiety | Hydrogen bond Pi interactions: pi-sigma, pi-alkyl, pi-Anion Vander waals |
7n | − 9.3 | Asp 831, Val 702, Phe 699, Leu 694, Leu 820, Lys 721 Thr 830, Ala 719, Pro 770, Met 769, Leu 768, Gly 772 | Quinazoline & phenyl moiety | Pi interactions: pi-sigma, pi-alkyl, pi-Anion Vander waals |
7o | − 9.6 | Leu 694, Leu 820, Leu 764, Met 742, Lys 721, Asp 831, Val 702 Gly 695, Phe 699, Met 769, Gly 772, Ala 719, Thr 766, Glu 738, Thr 830, Cys 773 | Quinazoline & phenyl moiety | Pi interactions: pi-alkyl, pi-Anion Vander waals |