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. Author manuscript; available in PMC: 2019 Jun 26.
Published in final edited form as: Phytother Res. 2015 Jun 18;29(10):1658–1664. doi: 10.1002/ptr.5395

Table 2.

Docking results of schisandrin A, schisandrin, and schisandrin C with protein UGT1A1 and UGT1A3

Inhibitor Intermolecular energy
(kcal/mol)		 Internal energy
(kcal/mol)		 Torsional free energy
(kcal/mol)		 Unbound system’s energy
(kcal/mol)		 Binding free energy
(kcal/mol)
UGT1A1
Schisandrin A −9.27 −1.49 1.79 −1.49 −7.48
Schisandrin −8.34 −1.08 1.19 −1.08 −7.15
Schisandrin C −7.59 −0.61 0.60 −0.61 −7.00
UGT1A3
Schisandrin A −10.25 −1.50 1.79 −1.50 −8.46
Schisandrin −9.48 −0.99 1.19 −0.99 −8.29
Schisandrin C −8.63 −0.46 0.60 −0.46 −8.04

Binding free energy = intermolecular energy + internal energy + torsional free energy + unbound system’s energy.