Theoretical Study of Flavopiridol Binded to Transition Metals

Abstract

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