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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Ab initio study of hydroxyl torsional barriers and molecular properties of mono-and di-iodotyrosine
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Ab initio study of hydroxyl torsional barriers and molecular properties of mono-and di-iodotyrosine

机译：从头开始研究羟基扭转屏障和一碘和二碘酪氨酸的分子性质

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摘要

Phenol rings with one or two iodine atoms bonded to ortho carbons are the essential organic source of iodine for living organisms. The salvage of this halogen fundamental for a variety of biological functions is accomplished through enzymatic processes that rely on recognition of mono-and di-iodotyrosine (MIT and DIT, respectively). Ab initio quantum calculations are used to investigate molecular properties of MIT and DIT associated with their recognition by cognate proteins. Energies, electron density properties, atomic charges, and electrostatic potentials are analyzed in relation with the presence of one or two iodine atoms and internal rotation of hydroxyl hydrogen. The formation of an intramolecular hydrogen bond at some conformations has little effect on the properties that might affect the recognition and further deiodination of MIT and DIT. Polarizability of iodine and the reactive nature of iodinated tyrosines as nucleophilic targets are the essential features revealed in this work.
机译：具有一个或两个与原碳键合的碘原子的苯酚环是生物体内碘的基本有机来源。通过依赖于单碘酪氨酸和二碘酪氨酸（分别为MIT和DIT）的识别的酶促过程可以完成对这种卤素基本物质的各种生物功能的抢救。从头开始进行量子计算以研究MIT和DIT的分子特性，以及它们与同源蛋白质的识别有关。能量，电子密度，原子电荷和静电势与一个或两个碘原子的存在以及羟基氢的内旋有关。在某些构象上分子内氢键的形成对可能影响MIT和DIT的识别和进一步脱碘的性质影响很小。碘的极化性和碘化酪氨酸作为亲核目标的反应性质是这项工作揭示的基本特征。

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