Determination of the chain termination rate constants of the radical chain oxidation of organic compounds on antioxidant molecules by the QSPR method

被引：4

作者：

Martynova, Yu Z. ^{[1
]}

Khairullina, V. R. ^{[1
]}

Nasretdinova, R. N. ^{[1
]}

Garifullina, G. G. ^{[1
]}

Mitsukova, D. S. ^{[1
]}

Gerchikov, A. Ya ^{[1
]}

Mustafin, A. G. ^{[1
]}

机构：

[1] Bashkir State Univ, 32 Ul Z Validi, Ufa 450076, Republic Of Bas, Russia

来源：

RUSSIAN CHEMICAL BULLETIN | 2020年 / 69卷 / 09期

基金：

俄罗斯科学基金会;

关键词：

antioxidant activity; antioxidants; QSPR modeling; GUSAR; 2013; program; MNA and QNA descriptors; THYMIDYLATE SYNTHASE INHIBITORS; QUANTITATIVE STRUCTURE-ACTIVITY; QSAR; DERIVATIVES; VALIDATION; MECHANISMS; SERIES;

D O I：

10.1007/s11172-020-2948-7

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A quantitative analysis of the structure-antioxidant activity relationship was performed for 128 derivatives of phenols, amines, uracil, benzopyrane, and benzofuran using the GUSAR 2013 program. Nine statistically significant QSAR consensus models characterized by a high accuracy of prediction of the chain termination rate constant of oxidation on the antioxidant molecules were constructed. The results of the structural analysis performed in the GUSAR 2013 program are in good agreement with the literature data.

引用

页码：1679 / 1691

页数：13

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