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

  • Ante Miličević Institute for Medical Research and Occupational Health, Zagreb
  • Nenad Raos Institute for Medical Research and Occupational Health, Zagreb
Keywords: connectivity indices, dissociation constant, flavonoids, molecular modelling, P-glycoprotein

Abstract

Three sets of flavonoid derivatives (N=32, 40, and 74) and logarithms of their dissociation constants (Kd) that describe flavonoid affinity toward P-glycoprotein were modelled using five 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.
Published
2016-03-29
How to Cite
1.
Miličević A, Raos N. Simple graph-theoretical model for flavonoid binding to P-glycoprotein. Arh Hig Rada Toksikol [Internet]. 2016Mar.29 [cited 2021Oct.23];67(1). Available from: https://arhiv.imi.hr/index.php/arhiv/article/view/518
Section
Original article