Naslov
Simple graph-theoretical model for flavonoid binding to P-glycoprotein

Autori
Miličević, Ante ; Raos, Nenad

Izvornik
Arhiv za higijenu rada i toksikologiju (0004-1254) 67 (2016); 55-60

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
connectivity indices; dissociation constant; flavonoids; molecular modelling; P-glycoprotein

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.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA