Table 5 Result showing the Van der Waals, electrostatic, polar salvation, SASA, and binding energy in kJ mol−1 for the studied complexes
Protein–ligand complex | Van der Waals energy | Electrostatic energy | Polar salvation | SASA energy | Total energy (kJ mol-1) |
|---|---|---|---|---|---|
AChE_Tetrahydro-acridine (reference) | −58.64± 11.12 | −5.16± 1.63 | 22.75± 14.08 | −4.28± 1.16 | −45.33± 14.22 |
AChE_Diazepinomicin | −101.06± 9.12 | −2.55± 1.31 | 25.41± 10.13 | −9.35± 0.15 | −87.55± 10.21 |
AChE_Hygromycin | −90.32±11.09 | −3.98±2.36 | 32.67±12.24 | −7.51±0.61 | −69.14±12.40 |