茜素与羟基和甲基过氧自由基清除反应的机制

2015 IEEE 15th International Conference on Bioinformatics and Bioengineering (BIBE) Pub Date : 2015-11-02 DOI:10.1109/BIBE.2015.7367659

S. Jeremic, Ana D. Amic, Z. Marković

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引用次数: 1

摘要

茜素是一种具有中等抗氧化能力的蒽醌。本文研究了茜素抗羟基自由基和甲基过氧自由基的作用机制。所有计算均采用B3LYP-D2方法和6-311+G(d, p)基集进行。基于多个参数证实，2位羟基的抗自由基活性占优势。PCET机制被认为是茜素清除两种自由基的良好机制。

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Mechanisms of scavenging reactions of alizarin with hydroperoxyl and methylperoxyl radicals

Alizarin is anthraquinone with moderate antioxidative capacity. In this work mechanisms of antioxidative activity of alizarin with hydroperoxy and methylperoxy radicals are investigated. All calculations are carried out using B3LYP-D2 method and 6-311+G(d, p) basis set. It is affirmed based on several parameters that hydroxyl group at position 2 is predominant for antiradical activity. PCET mechanism is estimated as favorable mechanism for scavenging activity of alizarin with two selected radicals.

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2015 IEEE 15th International Conference on Bioinformatics and Bioengineering (BIBE)

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