Table 5.

The binding free energies of 9g, 9k and erlotinib in complex with EGFR.

Complex	ΔEbinding (kJ/mol)	ΔEElectrostatic (kJ/mol)	ΔEpolar solvation (kJ/mol)	ΔEVander Waal (kJ/mol)	SASA (kJ/mol)
9g	− 288.1 ± 4.9	− 123.3 ± 5.2	87.1 ± 1.2	− 224.3 ± 7.5	− 27.6 ± 0.2
9k	− 251.9 ± 3.8	− 105.7 ± 3.1	72.1 ± 1.7	− 196.1 ± 6.1	− 22.2 ± 0.2
Erlotinib	− 286.8 ± 4.4	− 118.3 ± 3.8	88.5 ± 2.4	− 230.9 ± 6.4	− 26.1 ± 0.4