Table 5.
Molecular docking results of the most active pyridothienopyrimidine compounds.
| Compound | S (kcal/mol) | Amino Acids | Interacting Groups | Type of Bond | Length (Å) |
|---|---|---|---|---|---|
| 3a | –11.42 | Val702 | N (Pyrimidine) | H-bond acceptor | 4.12 |
| Lys721 | N (Pyridine) | H-bond acceptor | 3.25 | ||
| Met769 | Cl (Pyrimidine) | Halogen bond | 3.47 | ||
| Leu768 | Cl (Pyrimidine) | Halogen bond | 4.16 | ||
| Thr830 | Cl (Pyridine) | Halogen bond | 3.26 | ||
| Met742 | Cl (Pyridine) | Halogen bond | 4.13 | ||
| Thr766 | Cl (Pyridine) | Halogen bond | 3.03 | ||
| Thr830 | S | σ-hole bond | 3.79 | ||
| 4a | –8.94 | Lys721 | Cl | Halogen bond | 3.69 |
| Cys751 | O (C=O) | σ-hole bond | 3.78 | ||
| Thr766 | S | σ-hole bond | 4.21 | ||
| Met769 | S and N (Pyridine) | H-bond acceptor | 3.41/3.55 | ||
| Leu768 | N (Pyridine) | H-bond acceptor | 3.84 | ||
| 5a | –11.48 | Asp831 | NH+ | Ionic interaction | 3.71 |
| Lys721 | O (Morpholine) | H-bond acceptor | 3.51 | ||
| Cys773 | O (C=O) | σ-hole bond | 3.46 | ||
| Asp776 | S | σ-hole bond | 4.18 | ||
| 6b | –10.06 | Leu820 | NH | H-bond acceptor | 3.78 |
| Cys751 | O (C=O) | H-bond acceptor | 3.49 | ||
| Gln767 | S | σ-hole bond | 3.12 | ||
| Thr766 | S | σ-hole bond | 3.87 | ||
| Met769 | S | H-bond acceptor | 3.83 | ||
| 8b | –9.11 | Leu694 | S (Thiophene) | H-bond acceptor | 4.38 |
| Leu694 | S (Side chain) | σ-hole bond | 3.79 | ||
| Thr766 | N (Pyridine) | H-bond acceptor | 3.71 | ||
| 9b | –12.01 | Met769 | S (thiophene) | H-bond acceptor | 4.09 |
| Leu768 | S (thiophene) | H-bond acceptor | 4.37 | ||
| Leu820 | S (thiophene) | H-bond acceptor | 4.47 | ||
| Thr766 | S (Side chain) | σ-hole bond | 4.20 | ||
| Leu820 | N and NH (Pyrimidine) | H-bond acceptor | 3.73/3.74 | ||
| Val702 | O (Oxirane) | H-bond acceptor | 3.64 | ||
| erlotinib | –10.48 | Leu768 | N (Pyrimidine) | H-bond acceptor | 3.64 |
| Met769 | N (Pyrimidine) | H-bond acceptor | 2.70 |