Table 3.

Binding free energy calculation using MMPBSA methods.

Binding free energy calculations	Ligand complex in EGFR Allosteric Site
	Native ligand	Mirabilin_G
Van de waals energy (KJ/mol)	−221.199±11.680	−188.038±14.341
Electrostatic energy (KJ/mol)	−84.840±8.093	−54.922±8.773
Polar solvation energy (KJ/mol)	191.053±11.444	146.510±15.903
SASA energy (KJ/mol)	−18.261±0.724	−20.116±0.793
Total binding energy (KJ/mol)	−133.246±13.335	−116.565±17.907