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Biocatalytic oligomerization of azoles; experimental and computational studies
Environmental Science: Water Research & Technology ( IF 3.5 ) Pub Date : 2021-4-27 , DOI: 10.1039/d1ew00079a Neda Mashhadi 1 , Keith E. Taylor 1 , Nihar Biswas 2 , Paul Meister 1 , James W. Gauld 1
Environmental Science: Water Research & Technology ( IF 3.5 ) Pub Date : 2021-4-27 , DOI: 10.1039/d1ew00079a Neda Mashhadi 1 , Keith E. Taylor 1 , Nihar Biswas 2 , Paul Meister 1 , James W. Gauld 1
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Azoles are an important class of small molecules in pharmaceuticals and in pesticides which are found in surface water and effluents of wastewater treatment plants. With increasing research on novel characteristics of such compounds, they are considered emerging contaminants, thus, the efficiency of existing technologies for their treatment becomes an important matter. Peroxidases have proven to be effective in transformation of phenols and anilines via radical coupling. Here, the feasibility of oxidative polymerization of selected azoles with soybean peroxidase is demonstrated. The sensitivity of such treatment to the most important parameters, pH, enzyme activity and peroxide concentration, was investigated. Enzymatic treatment was shown to be effective with ≥70% transformation efficiency in all cases, with hydroxybenzotriazole having the highest efficiency among the substrates tested, thus providing a baseline for future study of real wastewater and environmental samples. Radical-coupling products after treatment were shown by mass spectrometry to be dimers and trimers and structures are proposed based on regiochemistry predicted from radical spin-density computations. Ionization energy and reduction potential of the compounds studied were also computed to look for a correlation with enzyme reactivity.
中文翻译：
唑类的生物催化低聚；实验和计算研究
在药物和农药中，在地表水和废水处理厂的废水中发现的偶氮化合物是一类重要的小分子。随着对这类化合物新特性的研究不断增加，它们被认为是新兴的污染物，因此，现有技术对其进行处理的效率已成为重要问题。已证明过氧化物酶可有效地通过以下途径转化酚和苯胺自由基偶联。在此，证明了选择的唑类与大豆过氧化物酶的氧化聚合的可行性。研究了这种处理对最重要的参数（pH，酶活性和过氧化物浓度）的敏感性。在所有情况下，酶处理均显示出≥70％的转化效率，其中羟基苯并三唑在所有被测底物中效率最高，从而为将来对实际废水和环境样品的研究提供了基线。质谱分析表明，处理后的自由基偶联产物为二聚体，并且基于自由基自旋密度计算预测的区域化学，提出了三聚体和结构。
更新日期：2021-05-04
中文翻译：
唑类的生物催化低聚；实验和计算研究
在药物和农药中，在地表水和废水处理厂的废水中发现的偶氮化合物是一类重要的小分子。随着对这类化合物新特性的研究不断增加，它们被认为是新兴的污染物，因此，现有技术对其进行处理的效率已成为重要问题。已证明过氧化物酶可有效地通过以下途径转化酚和苯胺自由基偶联。在此，证明了选择的唑类与大豆过氧化物酶的氧化聚合的可行性。研究了这种处理对最重要的参数（pH，酶活性和过氧化物浓度）的敏感性。在所有情况下，酶处理均显示出≥70％的转化效率，其中羟基苯并三唑在所有被测底物中效率最高，从而为将来对实际废水和环境样品的研究提供了基线。质谱分析表明，处理后的自由基偶联产物为二聚体，并且基于自由基自旋密度计算预测的区域化学，提出了三聚体和结构。
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