From owner-chemistry@ccl.net Tue Jan  4 17:51:00 2011
From: "Nancy nancy5villa:_:gmail.com" <owner-chemistry#%#server.ccl.net>
To: CCL
Subject: CCL: Thiazolidinedione Tautomers
Message-Id: <-43514-110104163137-29017-AMnHvqgEBU7lD0WFLWn85w#%#server.ccl.net>
X-Original-From: Nancy <nancy5villa^-^gmail.com>
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Date: Tue, 4 Jan 2011 16:31:23 -0500
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Sent to CCL by: Nancy [nancy5villa||gmail.com]
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Hi All,

I am performing molecular docking and molecular dynamics simulations of
thiazolidinediones (TZDs) binding to the ligand binding domain of the
PPAR-gamma receptor protein.  The thiazolidinedione ring can exist in
numerous different tautomeric states; is there any particular tautomer(s)
that would be dominant, and thus most appropriate for docking and molecular
dynamics simulations, at pH 7.4?

I have read the article "Metformin and glitazones: does similarity in
biomolecular mechanism originate from tautomerism in these drugs?" J. Phys.
Org. Chem. 2008, 21 30=9633, as a reference, but it does make it clear as t=
o
which tautomer is most appropriate for simulating binding to a receptor
protein at pH 7.4.

Thanks in advance,
Nancy

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Hi All,<br><br>I am performing molecular docking and molecular dynamics sim=
ulations of thiazolidinediones (TZDs) binding to the ligand binding domain =
of the PPAR-gamma receptor protein.=A0 The thiazolidinedione ring can exist=
 in numerous different tautomeric states; is there any particular tautomer(=
s) that would be dominant, and thus most appropriate for docking and molecu=
lar dynamics simulations, at pH 7.4?<br>
<br>I have read the article &quot;Metformin and glitazones: does similarity=
 in biomolecular mechanism originate from tautomerism in these drugs?&quot;=
 J. Phys. Org. Chem. 2008, 21 30=9633, as a reference, but it does make it =
clear as to which tautomer is most appropriate for simulating binding to a =
receptor protein at pH 7.4.<br>
<br>Thanks in advance,<br>Nancy<br><br>

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