TABLE 1

Virtual screening results for the reference and the quercetin glucuronide datasets

Name
Anionic Form
Activitya
GlideScoreb
RMSDc
MK571 Yes Inhibitor -11.11 1.73
Glibenclamide No Inhibitor -8.93 1.86
SDZ-PSC 833 No Inhibitor -8.90 2.38
MK571 No Inhibitor -8.85 2.96
Verapamil No Inhibitor -8.82 1.84
Quercetin-4′-O-β-d-glucuronide Yes Substrate -8.6 1.75
Glycyrrhizin No Inhibitor -8.59 2.10
Baicalin No Inhibitor -8.59 2.19
Quercetin-7-O-β-d-glucuronide Yes Substrate -8.52 1.37
Baicalin Yes Inhibitor -8.41 1.03
Taxol (paclitaxel) No Inhibitor -8.34 2.61
Quercetin-3′-O-β-d-glucuronide Yes Substrate -8.28 1.59
Quercetin-3-O-β-d-glucuronide Yes Substrate -7.66 1.34
Grepafloxacin Yes Substrate -7.62 1.30
Ampicillin No Substrate -7.39 2.51
Ampicillin Yes Substrate -6.86 2.11
Quercetin No Substrate -6.82 2.05
Grepafloxacin
No
Substrate
-6.74
2.19

  • ↵ a Activity toward ABCC2 according to the literature.

  • ↵ b Binding affinity, Glide energy units.

  • ↵ c RMSD between the energetically-preferred (“best”) GOLD and Glide solution for each ligand.