CCL: Thiazolidinedione Tautomers

[Nancy <nancy5villa^-^gmail.com>]

 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 30–33, 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