Quantitative modeling of flavonoid glycosides isolated from Paliurus spina-christi Mill.
Marica Medič-Šarić, Željan Maleš, Slavko Šarić, Adelheid H. Brantner · Hrčak Portal of scientific journals of Croatia (University Computing Centre) · 1996
Several QSPR models for predicting the properties of flavonoid glycosides isolated from Paliurus spina-christi Mill, and of some related flavonoids were described and evaluated. Log P values for all of them were calculated according to the method of Rekker. All investigated flavonoids showed expressive hydrophobicity. Significant correlation between the partition coefficient, log P, and van der Waals volume, Vw (calculated according to the method described by Moriguchi et al.) was obtained. Topological indices used for correlation analysis include the Wiener index, W(G), valence connectivity index, £V(G), Balaban index, J{G), and information-theoretic index, 7(G). The best models were obtained with the valence connectivity index for all the flavonoids studied.