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
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
收藏
页码:1679 / 1691
页数:13
相关论文
共 38 条
[1]  
Aguilar G, 2010, CHEMISTRY AND TECHNOLOGY OF LUBRICANTS, THIRD EDITION, P107, DOI 10.1023/b105569_4
[2]  
Akbasheva Yu Z, 2017, VESTN BASHKIRSK TA, V22, P960
[3]  
[Anonymous], 2015, DISCOVERYSTUDIOVISUA
[4]  
[Anonymous], 2015, XTERNAL VALIDATION P
[5]  
[Anonymous], 2017, MARVINSKETCH VERSION
[6]  
[Anonymous], 2012, B EKSP BIOL MED
[7]   Antioxidant Activity/Capacity Measurement. 1. Classification, Physicochemical Principles, Mechanisms, and Electron Transfer (ET)-Based Assays [J].
Apak, Resat ;
Ozyurek, Mustafa ;
Guclu, Kubilay ;
Capanoglu, Esra .
JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY, 2016, 64 (05) :997-1027
[8]  
Bendary E., 2013, Annals of Agricultural Science (Cairo), V58, P173, DOI 10.1016/j.aoas.2013.07.002
[9]   How not to develop a quantitative structure-activity or structure-property relationship (QSAR/QSPR) [J].
Dearden, J. C. ;
Cronin, M. T. D. ;
Kaiser, K. L. E. .
SAR AND QSAR IN ENVIRONMENTAL RESEARCH, 2009, 20 (3-4) :241-266
[10]   The reactivity of natural phenols [J].
Denisov, E. T. ;
Denisova, T. G. .
RUSSIAN CHEMICAL REVIEWS, 2009, 78 (11) :1047-1073