| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1408594 | Journal of Molecular Structure | 2014 | 7 Pages |
•Palbociclib (CDK4/6 inhibitor) has been promoted for breast cancer treatment.•The predominant tautomer of Palbociclib is an imino and not an amino form as usually represented.•The structure of Palbociclib embedded in a protein is a cation.•The site of protonation of Palbociclib has been determined.
The geometry, protonation and chemical shifts of the important new drug, Palbociclib (8-cyclopentyl-6-ethanoyl-5-methyl-2-(5-(piperazin-1-yl)pyridin-2-ylamino)pyrido[2,3-d]pyrimidin-7(8H)-one), have been studied theoretically. The conclusion is that in the active site of its target enzyme, Palbociclib exists as a cation protonated on the nitrogen atom of the pyridine ring. The tautomerism of the neutral form in solution has also been determined indicating that it is a mixture of two imino tautomers in fast equilibrium.
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