Title : A 3D linear solvation energy model to quantify the affinity of flavonoid derivatives toward P-glycoprotein.

Pub. Date : 2009 Feb 15

PMID : 18955135






4 Functional Relationships(s)
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1 Flavonoids, reported as potent Pgp inhibitors, are able to bind to the cytosolic ATP-binding site and a vicinal hydrophobic pocket. Flavonoids phosphoglycolate phosphatase Homo sapiens
2 In order to explore the interaction forces governing the affinity of flavonoids towards Pgp, the 3D quantitative structure-activity relationship (QSAR) approach was used to analyze a set of flavonoid derivatives. Flavonoids phosphoglycolate phosphatase Homo sapiens
3 In order to explore the interaction forces governing the affinity of flavonoids towards Pgp, the 3D quantitative structure-activity relationship (QSAR) approach was used to analyze a set of flavonoid derivatives. Flavonoids phosphoglycolate phosphatase Homo sapiens
4 The 3D linear solvation energy VolSurf model developed here identifies shape parameters and hydrophobicity as the major physicochemical parameters responsible for the affinity of flavonoid derivatives towards Pgp and hydrogen-bonding capacities as minor modulators of this activity. Flavonoids phosphoglycolate phosphatase Homo sapiens