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应用cNDO/2量子化学方法计算了28个芳基异羟肟酸化合物的电子结构,讨论了异羟肟酸化合物抑制核苷酸还原酶的作用机制。在原络合机制(仅端基部分—CONHOH与酶中金属离子M进行单位点络合)基础上,提出了新的络合机制:当芳环上存在二相邻的—OH或—NH_2时,不仅端基部分能与金属离子M络合,且这二个相邻的—OH(NH_2)中的氧(氮)原子也可以与金属离子M络合,产生双位点络合,提高了化合物抑制核苷酸还原酶的活性。这一新的络合机制合理地解释了原络合机制所无法解释的实验事实。
The electronic structure of 28 aryl hydroxamic acid compounds was calculated by cNDO / 2 quantum chemistry method. The mechanism of the inhibition of nucleotide reductase by hydroxamic acid compounds was discussed. On the basis of the original complexation mechanism (only partial group -CONHOH complexed with metal ion M in the enzyme), a new complexing mechanism was proposed: when there are two adjacent -OH or -NH 2 groups on the aromatic ring, Not only the end groups can complex with the metal ions M, but also the oxygen (nitrogen) atoms in the two adjacent -OH (NH 2) complexes with the metal ions M to form a double site complex, Inhibit nucleotide reductase activity. This new complex mechanism reasonably explains the experimental fact that the original complexation mechanism can not explain.