. Author manuscript; available in PMC: 2020 Feb 28.

Published in final edited form as: J Med Chem. 2019 Feb 7;62(4):2008–2023. doi: 10.1021/acs.jmedchem.8b01573

Table 2.

Affinity results from AutoDock Vina for the most favorable pose of each metabolite stereoisomer or enantiomer. None of the crystallographic water molecules interacting with PioOH in the PioOH-bound PPARγ LBD crystal structure were included during the docking. The data indicate log scale values of the predicted binding affinities. The poses for which the most favorable pose is not similar to the crystal pose of PioOH are denoted N/A.

	(S)	(R)	(S, S)	(R, R)	(S, R)	(R, S)
Pioglitazone	−8.9	N/A
M-I	−6.8	−6.2
M-II ¹			N/A	−8.5	−8.9	N/A
M-III	N/A	N/A
M-IV (PioOH) ²			N/A	N/A	N/A	N/A
M-V	N/A	N/A
M-VI	N/A	N/A