Hi All,<br><br>I happened to find a published article where molecular docking simulations of TZDs against a novel protein is detailed:<br><br>"Structure-based design of a thiazolidinedione which targets the mitochondrial protein mitoNEET" Bioorg Med Chem Lett. 2010 Feb 1;20(3):819-23<br>
<br>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.<br>
<br>Does anyone know if the diketone or enol, or perhaps a different tautomer, would be predominant at pH 7.4?<br><br>Thanks in advance.<br>Nancy<br><br>