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Binding free energy components for the docking complexes of HDAC 2 protein with ligand cinnamyl dihydrocinnamate (CMNPD5348) calculated by MM-GBSA analysis.
| MM-GBSA (kcal/mol) | HDAC 2 |
|---|---|
| Binding free energy values (kcal/mol) | |
| ΔGbind | −11.46 ± 4.91 |
| ΔGbindLipo | −22.73 ± 1.74 |
| ΔGbindvdW | −46.12 ± 1.59 |
| ΔGbindCoulomb | −13.55 ± 1.44 |
| ΔGbindHbond | −0.57 ± 0.06 |
| ΔGbindSolvGB | 70.43 ± 4.30 |
| ΔGbindCovalent | 1.09 ± 0.26 |
Results are calculated in mean ± SD.
