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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

Puni tekst: engleski, pdf (347 KB) str. 55-60 preuzimanja: 217* citiraj
APA 6th Edition
Miličević, A. i Raos, N. (2016). Simple graph-theoretical model for flavonoid binding to P-glycoprotein. Arhiv za higijenu rada i toksikologiju, 67 (1), 55-60. https://doi.org/10.1515/aiht-2016-67-2779
MLA 8th Edition
Miličević, Ante i Nenad Raos. "Simple graph-theoretical model for flavonoid binding to P-glycoprotein." Arhiv za higijenu rada i toksikologiju, vol. 67, br. 1, 2016, str. 55-60. https://doi.org/10.1515/aiht-2016-67-2779. Citirano 25.02.2021.
Chicago 17th Edition
Miličević, Ante i Nenad Raos. "Simple graph-theoretical model for flavonoid binding to P-glycoprotein." Arhiv za higijenu rada i toksikologiju 67, br. 1 (2016): 55-60. https://doi.org/10.1515/aiht-2016-67-2779
Harvard
Miličević, A., i Raos, N. (2016). 'Simple graph-theoretical model for flavonoid binding to P-glycoprotein', Arhiv za higijenu rada i toksikologiju, 67(1), str. 55-60. https://doi.org/10.1515/aiht-2016-67-2779
Vancouver
Miličević A, Raos N. Simple graph-theoretical model for flavonoid binding to P-glycoprotein. Arh Hig Rada Toksikol. [Internet]. 2016 [pristupljeno 25.02.2021.];67(1):55-60. https://doi.org/10.1515/aiht-2016-67-2779
IEEE
A. Miličević i N. Raos, "Simple graph-theoretical model for flavonoid binding to P-glycoprotein", Arhiv za higijenu rada i toksikologiju, vol.67, br. 1, str. 55-60, 2016. [Online]. https://doi.org/10.1515/aiht-2016-67-2779

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
https://hrcak.srce.hr/154616

[hrvatski]

Posjeta: 478 *