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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >A DFT Study on the Radical Scavenging Activity of Maritimetin and Related Aurones
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A DFT Study on the Radical Scavenging Activity of Maritimetin and Related Aurones

机译：DFT研究Maritimetin和相关金龙的自由基清除活性

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摘要

The radical scavenging activity of maritimetin and a series of synthetic aurones has been studied by using density functional theory with the B3LYP exchange correlation functional. The computation of various molecular descriptors that could assist the elucidation of hydrogen atom and electron donating ability of the selected compounds was carried out in the gas phase and in the liquid phase (benzene, methanol, water) with the aid of IEF-PCM. For reasons of comparison a series of simple phenols of known activity were also included in the study. The results are discussed with regards to the structure—activity relationship principles of flavonoids and in particular to the capacity of the selected aurones to scavenge 1,1-diphenyl-2-picrylhydrazyl (DPPH~·) and superoxide anion (O_2~(-·)) radicals. The O—H bond dissociation enthalpy (BDE) seems to be the most proper parameter to characterize the antiradical properties of the studied compounds. The hydroxylation pattern in ring B defines the order of activity, while the extended conjugation and especially the presence of a catechol moiety in ring A are responsible for the high activity observed experimentally for the selected aurones.
机译：利用具有B3LYP交换相关功能的密度泛函理论，研究了海马汀和一系列合成金黄色素的自由基清除活性。借助于IEF-PCM，可以在气相和液相（苯，甲醇，水）中进行各种分子描述符的计算，这些分子描述符可以帮助阐明所选化合物的氢原子和给电子能力。为了进行比较，在研究中还包括了一系列已知活性的简单酚。讨论了有关类黄酮的结构-活性关系原理，尤其是所选金黄色素清除1,1-二苯基-2-吡啶并肼基（DPPH〜·）和超氧阴离子（O_2〜（-· ））部首。 OH键离解焓（BDE）似乎是表征所研究化合物抗自由基性能的最合适参数。 B环中的羟基化模式定义了活性顺序，而A环中的扩展缀合，尤其是邻苯二酚部分的存在，则是实验上观察到的所选金酮的高活性的原因。

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