On 12/01/2011 8:11 AM, Nancy wrote:
Hi All,
Using MarvinSketch v5.3.3 (ChemAxon software), the predicted pKa value
of the acidic hydrogen on the thiazolidinedione ring of pioglitazone
is 4.57 (see attached "Figure_1.gif"). Therefore, the predominant
species at pH 7.0 predicted by MarvinSketch is the one depicted in
"Figure_2.gif". The different tautomeric forms predicted by
MarvinSketch are shown in "Figure_3.gif".
Can anyone explain where these predictions come from, and if they are
correct?
Nancy, this is a forum for discussion of questions relating to the
biomolecular simulation package GROMACS. Your questions would be more
suited to a general chemistry discussion forum, though I can't suggest a
particular one. At the very least, you would have to read the
documentation of the software you've used, and any underlying scientific
literature to start answering your own questions.
Mark
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