QSAR of aromatic substances: protein tyrosine kinase inhibitory activity of flavonoid analogues.
The flip regression procedure that we used earlier for handling xanthones (J Enzyme Inhib Med Chem;22:277, 2006) has been applied to flavonoid analogues. It is demonstrated that the electrostatic and quantum chemical descriptors for the interaction of flavonoids with the specific enzymatic active site plays an important role. In particular, the maximal total interaction for a C-O bond is the most important factor in the regression. In this contribution it is shown that the orientation of nodes in their occupied pi orbitals, and also the energies of these orbitals explain a further large portion of the variance in their inhibitory activity.
Deeb
Omar
O
Faculty of Pharmacy, Al-Quds University, Jerusalem, Palestine. deeb2000il@yahoo.com
Clare
Brian W
BW
D004791:Enzyme Inhibitors / Q000737:chemistry* / Q000494:pharmacology*; D005419:Flavonoids / Q000737:chemistry* / Q000494:pharmacology*; D008958:Models, Molecular; D008968:Molecular Conformation; D011505:Protein-Tyrosine Kinases / Q000037:antagonists & inhibitors*; D021281:Quantitative Structure-Activity Relationship; D013329:Structure-Activity Relationship; D044004:Xanthones / Q000737:chemistry / Q000494:pharmacology
D004791:Enzyme Inhibitors; D005419:Flavonoids; D044004:Xanthones; D011505:Protein-Tyrosine Kinases