Theoretical Study of Flavopiridol Binded to Transition Metals

Subject Areas : Journal of Physical & Theoretical Chemistry

M. Monajjemi1 ¹ , H. Passdar ² , L. Saedi ³ , R. Ghiasi ⁴ , F. Mollaamin ⁵

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Received: 2015-04-24 Accepted : 2015-04-24 Published : 2004-05-01

Keywords: conformations, comformational analysis, metalated flavopiridol, flavopiridol, transition metal, Ab initio, HF,

Abstract :

More recently medical chemistry research has been focused on proteins that drive and controlcell cycle progression. Among them, the cyclin dependent kinases (cdk’s) are a group ofserine/threonine kinases, which rule the transition between successive stages of the cell cycle. Theactivity of cdk’s is regulated by multiple mechanisms, including binding to cyclins, which is a broadclass of positive regulatory cdk-binding proteins. Among the chemical agents that act selectively ascdk inhibitors are flavonoids,flavopiridol is a semisynthetic flavonoid.Theoretical study is performedon flavopiridol using quantum chemical calculations. Interactions between flavopiridol withtransition 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 andisolated flavopiridol.Conclusions: Flavopiridol can be Metalated from its binding sites (oxo and hydroxyl groups) and theenergies of these compounds were computed.Abbreviations and notations: HF, Hartree-Fock; Cdk , Cyclin dependent kinases.