Theoretical Study of Flavopiridol Binded to Transition Metals

Document Type : Research Paper


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More recently medical chemistry research has been focused on proteins that drive and control
cell cycle progression. Among them, the cyclin dependent kinases (cdk’s) are a group of
serine/threonine kinases, which rule the transition between successive stages of the cell cycle. The
activity of cdk’s is regulated by multiple mechanisms, including binding to cyclins, which is a broad
class of positive regulatory cdk-binding proteins. Among the chemical agents that act selectively as
cdk inhibitors are flavonoids,flavopiridol is a semisynthetic flavonoid.Theoretical study is performed
on flavopiridol using quantum chemical calculations. Interactions between flavopiridol with
transition metals were studied at HF/6-31G*, and HF/6-311G** levels of theory.
Method: Ab initio method at HF level of theory was used.
Results: Conformations, optimized parameters, bond length, were computed for metalated and
isolated flavopiridol.
Conclusions: Flavopiridol can be Metalated from its binding sites (oxo and hydroxyl groups) and the
energies of these compounds were computed.
Abbreviations and notations: HF, Hartree-Fock; Cdk , Cyclin dependent kinases.