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Revista de Chimie (Rev. Chim.), Year 2014, Volume 65, Issue 9,





Emilia Amzoiu, Paul Gabriel Anoaica, Larisa-Marina Elisabeth Averis, Andreea Simionescu, Maria-Viorica BubulicA
Theoretical Studies of Molecular Mechanics on Polyphenolic Compounds Separated from Phytopharmaceutical Products from Caprifoliaceae Family

Abstract:

The studied substances are eight carboxylic acids and two polyphenolic compounds separated by HPLC from phytopharmaceutical products mainly from Caprifoliaceae family. Polyphenols are natural antioxidants that along with antioxidant enzyme system of the body help to the prevention of diseases mediated by free radicals. Due to the importance of these compounds we considered necessary their structural characterization by molecular mechanics studies. We also conducted a QSPR study by regression correlation of octanol/water partition coefficient with molecular parameters describing the structures of the analysed compounds in comparison with their retention times in the column of liquid chromatography. Keywords: polyphenols, antioxidants, log P, QSPR


Issue: 2014, Volume 65, Issue 9
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