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  • Molecular docking studies of flavonoids derivatives on the Flavonoid 3- O-Glucosyltransferase
    Harsa, Alexandra M. ...
    A study of 30 flavonoid derivatives, taken from PubChem database and docked on flavonoid 3-O-glucosyltransferase 3HBF, next submitted to a QSAR study, performed within a hypermolecule frame, to model ... their LD50 values, is reported. The initial set of molecules was split into a training set and the test set (taken from the best scored molecules in the docking test); the predicted LD50 values, computed on similarity clusters, built up for each of the molecules of the test set, surpassed in accuracy the best model. The binding energies to 3HBF protein, provided by the docking step, are not related to the LD50 of these flavonoids, more protein targets are to be investigated in this respect. However, the docking step was useful in choosing the test set of molecules.
    Vir: Current computer-aided drug design. - ISSN 1573-4099 (Vol. 11, no. 4, 2015, str. 353-360)
    Vrsta gradiva - članek, sestavni del
    Leto - 2015
    Jezik - angleški
    COBISS.SI-ID - 1538117316
    DOI

vir: Current computer-aided drug design. - ISSN 1573-4099 (Vol. 11, no. 4, 2015, str. 353-360)

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