Naslov
Molecular Modeling of Flavonoids from Croatia Propolis

Autori
Medić-Šarić, Marica ; Smolčić-Bubalo, Asja ; Mornar, Ana ; Jasprica, Ivona ; Nikolić, Sonja

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Izvornik
3nd International symposium on computational methods in toxicology and pharmacology integrating internet resources (CMTPI-2005) : abstracts / Fan, B.T. ; Yao, J.H. - Shanghai : Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences, 2005, 69-69

Skup
International symposium on computational methods in toxicology and pharmacology integrating internet resources (3 ; 2005)

Mjesto i datum
Šangaj, Kina, 29.10.2005. - 01.11.2005

Vrsta sudjelovanja
Poster

Vrsta recenzije
Međunarodna recenzija

Ključne riječi
flavonoids; Croatian propolis; topological indices; physicochemical properties

Sažetak
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.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

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