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QSPR Analysis of Peroxidase Substrates Reactivity

Irina Romanovskaya, Victor Kuz’min, Olga Oseychuk, Eugeniy Muratov, Anatoliy Artemenko and Sergei Andronati
DOI: 
https://doi.org/10.23939/chcht03.04.255
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Abstract: 
Quantitative structure-property relationship (QSPR) analysis of phenol derivatives reactivity in the horseradish peroxidase catalyzed oxidative reactions was carried out. The statistic models, which describe the substituted phenols reactivity (Кm-1, Vmax) quite adequately, were obtained by multiple linear regression and partial least squares (PLS) methods. The electronic parameters of molecules, their lipophylicity, molecular refraction, and form parameters were used as descriptors for molecular structure. The obtained models allow to predict the reactivity of the new phenolic substrates with satisfactory reliability.
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