engleski

Molecular Modeling of Flavonoids from Croatia Propolis

In this work by using molecular modeling procedures, we investigated the relationships between structure and properties of flavonoids and phenolic acids, usually present in Croatian propolis. Topological indices used for correlation analysis include Wiener index, W, valence connectivity index,  v, Balaban index, J, information-theoretic index, I, and Schultz Index, MTI. All indices were calculated using TAM software. Investigated physicochemical properties were molecular weight (M.w.), 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 calculated using different computer program. The best QSPR models were obtained using Wiener index and valence connectivity index.

flavonoids; Croatian propolis; topological indices; physicochemical properties

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