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]
try ChemAxon pKa prediction online
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
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
> 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
> 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,