Table 2. Prime MM-GBSA Binding Energy Calculation of the Docked Complexesa.
| compounds | ΔGBind | ΔGCoul | ΔGLipo | ΔGvdW | ΔGSolvGB | SELig |
|---|---|---|---|---|---|---|
| native ligand | –93.7 | –16.7 | –44.2 | –49.3 | 16.0 | 13.5 |
| TP-1 | –147.4 | –20.8 | –63.2 | –78.0 | 21.7 | 3.3 |
| C1 | –103.6 | –59.2 | –49.9 | –61.0 | 65.4 | 14.9 |
| C2 | –112.2 | –19.9 | –54.3 | –61.7 | 28.2 | 16.3 |
| C3 | –92.2 | –3.0 | –68.6 | –65.7 | 35.6 | 37.3 |
a
ΔGBind, MM-GBSA free binding energy; ΔGCoul, Coulomb energy of the complex; ΔGLipo, lipophilic energy of the complex; ΔGvdW, van der Waals energy of the complex; ΔGSolvGB, solvation energy of the complex; SELig, strain energy of the ligands.