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Original scientific paper

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


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Abstract

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.

Keywords

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

Hrčak ID:

154616

URI

https://hrcak.srce.hr/154616

Publication date:

22.3.2016.

Article data in other languages: croatian

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