TABLE 4

Results from AutoDock calculations: distribution of docking positions of the PHL enantiomers after clustering and MM-PBSA averaged energies calculated for each cluster

For each family of poses, the corresponding predicted interaction type and metabolite are indicated.

Ligand, Cluster ID, Figure ID
Frequency/100 Posesa
MM-PBSA Binding Energyb
Possible Interaction Type, Metabolite Formationc
(−)-PHL, C1, 9.A 46 −60 Type I, met. P1
(−)-PHL, C2, 9.B 49 −44 Type I, met. P1
(+)-PHL, C3, 9.C 3 −88 Type I, type II
(+)-PHL, C4, 9.D 14 −62 Type I, met. P1
(+)-PHL, C5, 9.E 7 −65 Type I, type II, met. P1
(+)-PHL, C6, 9.F
12
−40
Type I, met. P3

  • ↵ a Population out of 100 poses.

  • ↵ b MM-PBSA binding energy in kcal · mol−1.

  • ↵ c When only one type is indicated, there is agreement between modeling and the observed spectral interaction; met. refers to the identified metabolite.