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). 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
>
>
>