Table 3. Calculated Binding Free Energies by the MM-PBSA Method (All in kJ/mol).

	allopurinol	daidzin	puerarin
van der Waals energy	–94.37 ± 0.85	–125.74 ± 1.47	–78.92 ± 1.39
electrostatic energy	–8.91 ± 0.65	–12.96 ± 1.01	–10.48 ± 1.07
polar solvation energy	31.28 ± 0.56	72.61 ± 1.30	46.53 ± 1.44
SASA energy	–7.78 ± 0.05	–11.64 ± 0.15	–10.74 ± 0.18
binding energy	–79.91 ± 1.04	–77.58 ± 1.18	–53.65 ± 1.19