engleski

Quantitative modeling (QSPR) of flavonoids from Croatian propolis

Flavonoids and phenolic acids are two groups of recently popular phytochemicals. The most concentrated source of those plant polyphenols is propolis – a natural product made by honeybees. In this paper we focus on the nonempirical structure-property analysis of a certain number of flavonoids and phenolic acids, usually present in Croatian propolis. Using molecular modeling procedures, we investigated the relationships between structure and properties of these compounds. Topological indices used for correlation analysis include Wiener index, W(G), valence connectivity index,  v(G), Balaban index, J(G), information-theoretic index, I(G), and Schultz Index, MTI(G). All indices were calculated using TAM software. Investigated physicochemical properties were molecular weight (Mw), van der Waals volume (Vw) and lipophilicity (log P). Van der Waals volume was calculated according to the method described by Moriguchi and log P values were taken from literature or calculated using ALOGPs and KowWin program. The best QSPR models were obtained using Wiener index and valence connectivity index. Together with the indices mentioned above, Schultz index also showed good correlation with certain physicochemical properties.

QSPR; flavonoids; topological indices; molecular modeling; lipophilicity

nije evidentirano