TABLE 1

MM/GBVI binding free energy of ginkgolides and other chemicals in the binding of hPXR

ChemicalMM/GBVI Binding Free Energy
kcal/mol
Rifampicin−31.83
SR12813−23.21
Ginkgolide A−21.79
Ginkgolide B−21.72
Ginkgolide C−19.84
Ginkgolide J−18.56
PCNN.A.a

  • ↵a No pose with Gln-285 or His-407 interactions.