Table 6. Docking Study of Compounds 5–7 within EGFRT790M (PDB Code: 6JX0) Using MOE Software Version 2014.0901.
| compd. no. | docking score (kcal/mol) | amino acid residues (bond length Å) | atoms of compound | type of bond |
|---|---|---|---|---|
| AZD9291 | –12.66 | Val726 | indole | arene-cation |
| Met793(2.88) | N-1(pyrimidine) | H-acc | ||
| Asp800(3.27) | N(N(CH3)2) | H-don | ||
| 5a | –11.20 | Leu718 | thiazole | arene-cation |
| Met793(2.95) | N-1(1,2,4-triazole) | H-don | ||
| Met793(2.80) | N(linker NH) | H-don | ||
| 5b | –10.74 | Met793(3.15) | N-1(1,2,4-triazole) | H-don |
| Met793(3.00) | N(linker NH) | H-don | ||
| 5c | –10.70 | Leu718 | phenol | arene-cation |
| Met793(2.77) | N-1(1,2,4-triazole) | H-don | ||
| Met793(2.60) | N(linker NH) | H-don | ||
| 6a | –11.45 | Leu718 | thiazole | arene-cation |
| Met793(3.55) | N-4(1,2,4-triazole) | H-acc | ||
| Met793(3.26) | N(linker NH) | H-don | ||
| 6b | –11.75 | Leu718 | phenol | arene-cation |
| Met793(3.65) | N-4(1,2,4-triazole) | H-acc | ||
| Met793(3.06) | N(linker NH) | H-don | ||
| 6c | –11.35 | Leu718 | 2-Cl-4-NO2-C6H3 | arene-cation |
| Met793(3.22) | N-4(1,2,4-triazole) | H-acc | ||
| Met793(2.90) | N(linker NH) | H-don | ||
| 7 | –11.20 | Leu718 | thiazole | arene-cation |
| Met793(3.15) | N-1(1,3,5-triazine) | H-don | ||
| Met793(2.85) | N(linker NH) | H-don |