Table 2 MM/GBSA profile for selected ligands with Cx. pipiens modelled AChE1 protein.
Ligand | ΔGBind (kcal/mol) | ΔGCoulomb (kcal/mol) | ΔGHbond (kcal/mol) | ΔGLipo (kcal/mol) | ΔGPacking (kcal/mol) | ΔGvdW (kcal/mol) |
|---|---|---|---|---|---|---|
Acetylcholine | − 31.576 | − 23.820 | 1.357 | − 0.559 | − 8.414 | 0 |
Malathion | − 39.958 | − 17.339 | 2.967 | − 0.810 | − 18.239 | − 2.254 |
Curcumin | − 62.283 | − 18.466 | 5.427 | − 1.692 | − 29.856 | − 2.060 |
Tetrahydrocurcumin | − 54.108 | − 10.053 | 4.308 | − 1.126 | − 25.383 | − 3.091 |
Desmethoxycurcumin | − 51.629 | − 15.973 | − 0.844 | − 1.824 | − 24.906 | − 4.620 |
Bisdemethoxycurcumin | − 45.488 | − 19.162 | 0.0889 | − 1.0829 | − 14.309 | − 5.036 |
Ar-turmerone | − 43.520 | − 21.831 | 0.0109 | − 1.122 | − 15.858 | − 5.100 |
