Table 2 Docking scores, critical interactions of the synthesized compounds (4a-4 l)
ID | Docking score (Kcal/mol) | π interaction | Hydrogen bonding (Distance Å) |
|---|---|---|---|
4a | − 7.5 | Lys721, Met742 | – |
4b | − 8.3 | Asp831, Cys751, Val702 | Met769 (2.89) |
4c | − 8.5 | Phe699, Asp831, Cys751, Met742 | Met769 (3.09) |
4d | − 7.2 | – | – |
4e | − 7.7 | Lys721, Met742 | – |
4f | − 8.2 | Phe699, Asp831, Met742 | Met769 (2.96) |
4g | − 7.4 | Phe699 | – |
4h | − 7.5 | Met742 | – |
4i | − 8.0 | Met742, Lys721 | – |
4j | − 8.5 | Leu820, Asp831 | Lys721 (3.02) Thr830 (3.23) |
4k | − 7.9 | Asp831 | Lys721 (3.01) |
4l | − 7.8 | Asp831, Leu820, Phe699 | – |
Erlotinib | − 7.8 | Asp831, Val702, Phe699 | Met769, Lys721, Cys773 |