疾病预防控制通报

1991, (01) 15-18

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氟与酪氨酸酚羟基成氢键作用的量子力学计算
Quantum Mechanical Calculation of Hydrogen Bond Between Fluoride and Tyrosine Phenolic Hydroxyl

李健学,张国高,张艳明

摘要:

用全略微分重叠法对酪氨酸等6种分子体系进行了量子力学计算。所得的分子总能量、电子总能量、前线轨道本征能量等能量指数和原子净电荷、Mullinken重叠集居数、Wiberg键级等结构指数证实了实验研究的结果,即氟易与酪氨酸酚羟基形成氢键,甚至破坏蛋白质分子中原有的O…HO(?)R,形成更稳定的F…HO(?)R,导致蛋白质分子构象的改变。结果还表明,氟与酪氨酸酚羟基形成氢键后,使碘分子在邻位的亲电取代反应减弱,从而干扰甲状腺素的生物合成。

关键词: 氟;酪氨酸;氢键;量子力学

Abstract: Complete neglect of differential overlap (CNDO) calculations has been performed on the fluoride-tyrosine and oxygen-tyrosine complexes, etc. The calculative results of molecular energy, electronic energy, eigenvalue energy, net charge, Mullinken overlap population and Wiberg bond order confirm theoretically that fluoride conjugates easily the phenolic hydroxyl of tyrosine by hydrogen bond to form the F…HO R,so that the normal spatial configuration of protein is changed. Also the calculative results indicate that fluoride decreases the replacements of I2 on tyrosine to interfere with the anabolism of thyroxine.

Keywords: Fluoride; Tyrosine; Hydrogen bond; Quantum mechanics

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