4,7-二羟基香豆素衍生物对一系列氯甲基过氧自由基的直接清除活性

Žiko B. Milanović, Edina H. Avdović, M. Antonijević, Z. Marković
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摘要

本研究根据氯甲基过氧自由基OOCH2Cl(氯甲基过氧)、OOCHCl2(二氯甲基过氧)和OOCCl3(三氯甲基过氧)的序列,对先前合成的4,7-二羟基香豆素衍生物(E)-3-(1-(4-羟基苯基)氨基乙基)-2,4-二氧基-7-乙酸酯(A-4OH)的抗自由基活性机制进行了研究。为了评估A-4OH抗氯甲基过氧自由基活性的机制,研究了以下机制途径:氢原子转移(HAT)、单电子转移(SET-PT)和自由基加合物形成(RAF)。研究是在水中使用复杂的计算方法进行的。研究结果表明:•oochcl3 >•OOCHCl2 >•OOCH2Cl系列对选定自由基的活性降低;热力学和动力学参数的结果表明,A-4OH通过HAT机制失活了选定的自由基。
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DIRECT SCAVENGING ACTIVITY OF 4,7-DIHYDROXYCOUMARIN DERIVATIVE TOWARDS SERIES OF CHLOROMETHYLPEROXY RADICALS
In this study, the mechanisms of antiradical activity of the previously synthesized 4,7- dihydroxycoumarin derivative:(E)-3-(1-((4-hydroxyphenyl)amino)ethylidene)-2,4- dioxochroman-7-yl acetate (A-4OH) according to the series of chloromethylperoxy radicals: OOCH2Cl (chloromethylperoxy), OOCHCl2 (dichloromethylperoxy) and OOCCl3 (trichloromethyl peroxy) were investigated. To assess the mechanisms of antiradical activity of A-4OH against chloromethylperoxy radicals, the following mechanistic pathways were examined: Hydrogen Atom Transfer (HAT), Single-Electron Transfer followed by Proton Transfer (SET-PT), and Radical Adduct Formation (RAF). The investigations were performed in water using sophisticated computational methods. The results of the study show that the activity against selected radicals decreases in series •OOCCl3 > •OOCHCl2 > •OOCH2Cl. The results of thermodynamic and kinetic parameters indicate that A-4OH inactivates selected radicals via the HAT mechanism.
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