[gmx-users] TZD Tautomers

Nancy nancy5villa at gmail.com
Thu Jan 13 22:26:33 CET 2011

Hi All,

I happened to find a published article where molecular docking simulations
of TZDs against a novel protein is detailed:

"Structure-based design of a thiazolidinedione which targets the
mitochondrial protein mitoNEET" Bioorg Med Chem Lett. 2010 Feb

In this paper, the authors, using MarvinSketch v3.5.4, determined that the
TZDs would exist predominantly in the enol form at pH 7.4, as opposed to the
diketone form (see attached figure).  It appears that the article's tautomer
prediction was based only on the pH prior to docking, and had nothing to do
with ligand-protein interactions.

Does anyone know if the diketone or enol, or perhaps a different tautomer,
would be predominant at pH 7.4?

Thanks in advance.
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