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Calculated (ΔG) free binding energy with thiazolo-[2,3-b]quinazolinone derivative and reference molecule erlotinib along with associated parameters.
| No. | Ligand | ΔEVdW (kJ/mol) | ΔEElec (kJ/mol) | ΔGpolar (kJ/mol) | SASA (kJ/mol) | ΔGbinding (kJ/mol) |
|---|---|---|---|---|---|---|
| 1. | Proposed Ligand | −158.445 ± 2.140 | −72.950 ± 5.710 | 147.270 ± 3.602 | −18.874 ± 0.127 | −102.975 ± 3.174 |
| 2. | Erlotinib | –222.066 ± 0.532 | −53.449 ± 0.623 | 165.597 ± 0.752 | −20.680 ± 0.042 | −130.595 ± 0.908 |
