Table 8.
Prime MM-GBSA energies for Ligands binding at the active sites of both EGFR (PDB ID: 1M17) and HER2 (PDB ID: 3RCD) target receptors.
| ΔG Binding |
Coulomb | Covalent | H-Bond | Lipo | Solv_GB | vdW | |
|---|---|---|---|---|---|---|---|
| 6j-1m17 | −67.76 | −3.38 | 0.40 | −1.09 | −18.50 | 14.09 | −58.88 |
| 6k-1m17 | −57.51 | 2.03 | 2.48 | −0.09 | −18.07 | 11.43 | −54.62 |
| AQ4-1M17 | −63.27 | −15.75 | 1.91 | −0.57 | −18.90 | 25.98 | −55.93 |
| 6j-3RCD | −102.57 | −6.71 | 5.25 | −0.97 | −34.49 | 15.59 | −79.99 |
| 6k-3RCD | −93.50 | −4.02 | 4.26 | −0.63 | −31.98 | 18.14 | −77.68 |
| 03P-3RCD | −75.81 | −10.36 | 0.63 | −0.84 | −21.37 | 24.94 | −68.51 |
Coulomb: Coulomb energy; Covalent: Covalent binding energy; vdW: Van der Waals energy; Lipo: Lipophilic energy; Solv_GB: Generalized Born electrostatic solvation energy; H-bond: Hydrogen-bonding energy.