Theoretical Study of Flavopiridol Binded to Transition Metals

نویسندگان

  • F. Mollaamin Not mentionrd
  • H. Passdar Not mentioned
  • L. Saedi Not mentioned
  • M. Monajjemi1 Not mentioned
  • R. Ghiasi Not mentioned
چکیده مقاله:

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.

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عنوان ژورنال

دوره 1  شماره 1

صفحات  1- 8

تاریخ انتشار 2004-05-01

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