Quantitative structure – activity relationships (QSAR) in flavonoid compound class

Authors:
Daniel I. Hădărugă
Abstract:
The paper presents a quantitative structure-activity relationship (QSAR) study on the cytochrome P450 inhibitory activity of a series of 11 natural flavonoids. The molecular modeling, structural descriptor calculations, and mathematical models evaluation for these flavonoids were performed by using HyperChem package. Statistically relevant mono- and biparametrial models by using the number of donor atoms of H-bonds, percent of polar molecular surface, and Lipinski octanol-water partition coefficient were obtained (correlation coefficient > 0.8).
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