Simple graph-theoretical model for flavonoid binding to P-glycoprotein.
Three sets of flavonoid derivatives (N=32, 40, and 74) and logarithms of their dissociation constants (log Kd) that describe flavonoid affinity toward P-glycoprotein were modelled using six connectivity indices. The best results were obtained with the zero-order valence molecular connectivity index (0χv) for all three sets. Standard errors of the calibration models were around 0.3, and of the constants from the test sets even a little lower, 0.22 and 0.24. Despite using only one descriptor, our model proved better in internal (cross-validation) and especially in external (test set) statistics than much more demanding methods used in previous 3D QSAR modelling.
Ante
A
Miličević
Nenad
N
Raos
D020168:ATP Binding Cassette Transporter, Subfamily B, Member 1 / Q000737:chemistry*; D001665:Binding Sites; D005419:Flavonoids / Q000737:chemistry*; D008958:Models, Molecular; D008962:Models, Theoretical
D020168:ATP Binding Cassette Transporter, Subfamily B, Member 1; D005419:Flavonoids