Table 6.

MM-PBSA energies (ΔG_Binding) for ligands binding at both active sites of EGFR (PDB ID: 3POZ) and HER2 (PDB ID: 3RCD) target receptors. All the energies units in kJ/mol.

System	ΔGBinding (kJ/mol)	Electrostatic (kJ/mol)	Van der Waal (kJ/mol)	Polar Salvation (kJ/mol)	Non-Polar Salvation (kJ/mol)
EGFR-tak-285	−68.33 ± 0.16	−28.05 ± 0.16	−50.93 ± 0.34	29.98 ± 0.27	−11.33 ± 0.19
EGFR-lapatinib	−71.73 ± 0.24	−13.74 ± 0.18	−64.99 ± 0.31	25.59 ± 0.28	−18.59 ± 0.14
EGFR-diosgenin	−67.65 ± 0.13	−23.25 ± 0.33	−54.92 ± 0.23	26.98 ± 0.31	−16.46 ± 0.16
EGFR-monohydroxy spirostanol	−62.73 ± 0.31	−18.74 ± 0.34	−53.99 ± 0.19	24.23 ± 0.30	−14.23 ± 0.14
HER2-tak-285	−72.08 ± 0.23	−11.15 ± 0.26	−69.93 ± 0.32	34.98 ± 0.23	−25.98 ± 0.16
HER2-lapatinib	−80.24 ± 0.21	−7.72 ± 0.22	−78.99 ± 0.15	30.87 ± 0.19	−24.40 ± 0.15
HER2-diosgenin	−78.85 ± 0.33	−10.25 ± 0.16	−72.68 ± 0.24	27.76 ± 0.24	−23.68 ± 0.17
HER2-monohydroxy spirostanol	−69.31 ± 0.19	−10.87 ± 0.18	−65.36 ± 0.34	29.11 ± 0.28	−22.19 ± 0.16