Table 5.

The leverage threshold h* and predicted IC₅₀ based on CoMSIA/EHA model and Molecular Docking interactions for the newly designed compounds.

Compounds	Structures of newly designed molecules	PIC50 (pred)	IC50 (pred)	leverage threshold h*	Interactions with EGFRL858R/T790M/C797S protein
					Binding affinity (kcal/mol)	Number of Hydrogen bonds	Amino acid residues with hydrogen bonding (distances)
N1		7.5432	0.0286	0.8065	−10.3	2	MET793 (1.81 Å, 2.54 Å)
N2		9.1590	0.0007	0.3717	−10.55	4	SER797 (2.35 Å, 2.73 Å) MET793 (1.71 Å) MET790 (2.57 Å)
N3		8.8819	0.0013	0.3486	−9.17	4	ASP800 (2.92 Å) SER797 (2.27 Å) MET793 (1.81 Å) LEU718 (2.19 Å)
N4		7.0516	0.0887	0.4616	−9.95	2	GLU804 (2.31 Å) SER797 (2.41 Å)
N5		8.6883	0.002	0.4160	−9.3	3	SER797 (2.22Å) MET793 (2.04 Å, 2.71 Å)
N6		7.0456	0.09	0.2360	−10.69	2	MET790 (2.73 Å) MET793 (1.78 Å)
N7		7.2338	0.058	0.4589	−10.57	2	SER797 (2.35 Å) Met793 (1.91 Å)
N8		8.0158	0.0096	0.1332	−9.3	3	SER797 (2.38Å) MET793 (2.05 Å, 2.53 Å)
N9		7.5243	0.0299	0.2335	−9.2	3	SER797 (1.96 Å) MET793 (2.31 Å, 2.49 Å)
N10		7.3045	0.0496	0.6577	−10.38	5	SER797 (2.24 Å, 2.90 Å) MET793 (2.21 Å, 2.16 Å) MET790 (2.37 Å)