Table 1.

Calculated and experimental data of FK228 binding to HDAC1 and HDAC6 (ΔG is in kcal/mol and IC50 value is in nM).

Systems	ΔEele	ΔEvdW	ΔGpol	ΔGnon-pol	Δ${\text{G}}_{\text{MM/GBSA}}^{\text{a}}$	${\text{IC}}_{50}^{\text{b}}$
HDAC1–FK228	−12.47	−40.38	21.21	−5.37	−37.01	3.97
HDAC6–FK228	−8.18	−24.68	11.53	−4.51	−25.84	787

^aCalculated MM/GBSA binding free energies in this study.

^bIC₅₀ values obtained from previous study (Yurek-George et al., 2007).