Molecular modeling of wine polyphenols |
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Authors: | V Rastija S Nikolić M Medić-Šarić |
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Institution: | (1) School of Informatics, Indiana University, Bloomington, IN 47408, USA |
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Abstract: | Due to wide range of health effects of wine polyphenols, it is important to investigate the relationship between their structure
and physical properties (quantitative structure–property relationship, QSPR). We have investigated linear, nonlinear (polynomial),
and multiple linear relationships between given topological indices and molecular properties of main pharmacological active
components of wine, such as molecular weight (MW), van der Waals volume (Vw), molar refractivity (MR), polar molecular surface area (PSA) and lipophilicity (log P). Partition coefficient (log P) was calculated using three different computer program (CLOGP, ALOGPS and MLOGP). The best models were achieved using the
MLOGP program. Topological indices used for correlation analysis include: the Wiener index, W(G); connectivity indices, χ(G); the Balaban index, J(G); information-theoretic index, I(G); and the Schultz index, MTI(G). QSPR was performed on the set of 19 polyphenols and, particularly, on the group of phenolic acids, and on the group of
flavonoids with resveratrol. The connectivity index has been successfully used for describing almost all parameters. Significant
correlations were achieved between the Wiener index and van der Waals volume, as well as molecular weight. |
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