CCL: Pioglitazone Tautomers

From: Vladimir Chupakhin <chupvl!=!gmail.com>
Subject: CCL: Pioglitazone Tautomers
Date: Mon, 10 Jan 2011 11:40:04 +0300

 Sent to CCL by: Vladimir Chupakhin [chupvl]*[gmail.com]
 DeaÐ Nancy,
 try ChemAxon pKa prediction online
 http://www.chemaxon.com/marvin/sketch/index.php
 you can also try other software vendors, but I suggest you to dock all
 of the tautomers and correlate energy of binding or scoring function
 with activity.
 --
 Vladimir Chupakhin,
 Postdoc at joint project between
 Chemoinformatics laboratory and
 Structural Chemogenomics group
 University of Strasbourg, Strasbourg, France
 On Mon, Jan 10, 2011 at 2:09 AM, Nancy nancy5villa]^[gmail.com
 <owner-chemistry-x-ccl.net> wrote:
 > 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).Â 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
 >
 >
 >