Table 5. Docking Study of Compounds 5–7 within EGFR^WT (PDB Code: 1M17) Using MOE Software Version 2014.0901.

compd. no.	docking score (kcal/mol)	amino acid residues (bond length Å)	atoms of compound	type of bond
erlotinib	–11.40	Met769(2.70)	N1(quinazoline)	H-acc
5a	–10.15	Lys721(2.92)	N-4(1,2,4-triazole)	H-acc
		Met769(2.75)	N(thiazole)	H-acc
5b	–10.32	Lys721(2.65)	N-4(1,2,4-triazole)	H-acc
		Met769(2.95)	N(linker NH)	H-acc
5c	–9.85	Lys702	phenol	arene-cation
		Lys721(2.75)	N-4(1,2,4-triazole)	H-acc
		Met769(2.60)	O(OH)	H-acc
6a	–10.50	Lys721(3.22)	N-2(1,2,4-triazole)	H-acc
		Met769(2.88)	N(thiazole)	H-acc
6b	–10.88	Val702	phenol	arene-cation
		Lys721(3.63)	N-2(1,2,4-triazole)	H-acc
		Met769(3.27)	O(OH)	H-acc
6c	–10.25	Lys721(3.20)	N-2(1,2,4-triazole)	H-acc
		Met769(3.60)	O(NO2)	H-acc
7	–10.36	Lys721(2.70)	N-3(1,3,5-triazine)	H-acc
		Met769(2.80)	N(thiazole)	H-acc