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izvor podataka: crosbi

Quantitative Relationships between Structure and Lipophilicity in Naturally Occurring Polyphenols (CROSBI ID 195846)

Prilog u časopisu | izvorni znanstveni rad | međunarodna recenzija

Rastija, Vesna ; Nikolić, Sonja ; Masand, Vijay H. Quantitative Relationships between Structure and Lipophilicity in Naturally Occurring Polyphenols // Acta chimica slovenica, 60 (2013), 4; 781-789

Podaci o odgovornosti

Rastija, Vesna ; Nikolić, Sonja ; Masand, Vijay H.

engleski

Quantitative Relationships between Structure and Lipophilicity in Naturally Occurring Polyphenols

The lipophilicity of polyphenols inherent in food, beverages, and medicinal plants was modelled by using 3D descriptors derived from optimized 3D molecular structures in combination with 2D descriptors. The training sets were generated by manual selection or by cluster formation, and statistically robust predictive models were obtained in both cases. The most relevant structural features for the lipophilicity of polyphenols are depicted by the statistically most significant variables: the number of donor atoms for the H bonds is unfavorable for lipophilicity, and the enhanced number of ring secondary C atom (sp3) also decreases lipophilicity, while the increased atomic polarizability implies higher lipophilicity of polyphenols. The study also revealed the importance of a three-dimensional distribution of atomic electronegativity for the lipophilicity of molecules.

lipophilicity ; polyphenols ; quantitative structure-property relationships

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Podaci o izdanju

60 (4)

2013.

781-789

objavljeno

1318-0207

1580-3155

Povezanost rada

Farmacija, Kemija

Indeksiranost