[gmx-users] Pioglitazone Tautomers

Dallas Warren Dallas.Warren at monash.edu
Mon Jan 10 00:40:27 CET 2011

If you have the pKa for each of those three groups, then you can
calculate that yourself very quickly.


Catch ya,

Dr. Dallas Warren

Medicinal Chemistry and Drug Action

Monash Institute of Pharmaceutical Sciences, Monash University
381 Royal Parade, Parkville VIC 3010
dallas.warren at monash.edu

+61 3 9903 9304
When the only tool you own is a hammer, every problem begins to resemble
a nail. 


From: gmx-users-bounces at gromacs.org
[mailto:gmx-users-bounces at gromacs.org] On Behalf Of Nancy
Sent: Monday, 10 January 2011 10:12 AM
To: Discussion list for GROMACS users
Subject: [gmx-users] Pioglitazone Tautomers


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,

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