Izvorni znanstveni članak
https://doi.org/10.1515/aiht-2016-67-2779
Simple graph-theoretical model for flavonoid binding to P-glycoprotein
Ante Miličević
; Institute for Medical Research and Occupational Health, Zagreb, Croatia
Nenad Raos
; Institute for Medical Research and Occupational Health, Zagreb, Croatia
Sažetak
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.
Ključne riječi
connectivity indices; dissociation constant; flavonoids; molecular modelling; P-glycoprotein
Hrčak ID:
154616
URI
Datum izdavanja:
22.3.2016.
Posjeta: 1.670 *