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  • Chemical reaction of soybean flavonoids with DNA : a computational study using the implicit solvent model
    Abdallah, Hassan H. ...
    Genistein, daidzein, glycitein and quercetin are flavonoids present in soybeanand other vegetables in high amounts. These flavonoids can be metabolically converted to more active forms, which may ... react with guanine in the DNA to form complexes and can lead to DNA depurination. We assumed two ultimate carcinogen forms of each of these flavonoids, diol epoxide form and diketone form. Density functional theory (DFT) and Hartree-Fock (HF) methods were used to study the reaction thermodynamics between active forms of flavonoids and DNA guanine. Solvent reaction field method of Tomasi and co-workers and the Langevin dipoles method of Florian and Warshel were used tocalculate the hydration free energies. Activation free energy for each reaction was estimated using the linear free energy relation. Our calculationsshow that diol epoxide forms of flavonoids are more reactive than the corresponding diketone forms and are hence more likely flavonoid ultimate carcinogens. Genistein, daidzein and glycitein show comparable reactivity while quercetin is less reactive toward DNA
    Source: International journal of molecular sciences [Elektronski vir]. - ISSN 1422-0067 (Vol. 13, no. 2, 2012, str. 1269-1283)
    Type of material - article, component part
    Publish date - 2012
    Language - english
    COBISS.SI-ID - 4920346

    Link(s):

    http://www.mdpi.com/1422-0067/13/2/1269/

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