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
<<attachment: Pioglitazone_Tautomers.png>>
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