From owner-chemistry#* at *#ccl.net Tue Jan 4 17:51:00 2011 From: "Nancy nancy5villa:_:gmail.com" To: CCL Subject: CCL: Thiazolidinedione Tautomers Message-Id: <-43514-110104163137-29017-AMnHvqgEBU7lD0WFLWn85w#%#server.ccl.net> X-Original-From: Nancy Content-Type: multipart/alternative; boundary=90e6ba211f2985dac304990bfd22 Date: Tue, 4 Jan 2011 16:31:23 -0500 MIME-Version: 1.0 Sent to CCL by: Nancy [nancy5villa||gmail.com] --90e6ba211f2985dac304990bfd22 Content-Type: text/plain; charset=windows-1252 Content-Transfer-Encoding: quoted-printable 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 --90e6ba211f2985dac304990bfd22 Content-Type: text/html; charset=windows-1252 Content-Transfer-Encoding: quoted-printable Hi All,

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?

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 to which tautomer is most appropriate for simulating binding to a = receptor protein at pH 7.4.

Thanks in advance,
Nancy

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