[gmx-users] Pioglitazone Tautomers

[Nancy]

Hi All,

I am performing molecular docking and molecular dynamics simulations of the
thiazolidinedione pioglitazone binding to the PPAR-gamma receptor protein
(PDB ID: 1ZGY).  The thiazolidinedione ring can exist in numerous different
tautomeric states; I have attached a figure depicting several of them.
Which tautomer would be dominant at the physiological pH of ~7.0?

Also, are there any software programs that can predict which tautomer would
be correct?

Thanks in advance,
Nancy
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