Molecular chemical study of Neutrotoxicity and Molecular structure of Industrial chemical compounds

众所周知，2,5-己二酮是正己烷的主要代谢物，与神经毒性的发展有关。该化合物的神经毒性机制与通过与体内蛋白质的胺基结合而形成的热分解有关。本研究旨在揭示神经毒性与化学性质之间的关系。用最高已占据轨道、最低未占据轨道、电密度和羰基间长度作为化学物质反应性的参数。结果表明，活性最强的神经毒素3,4-二甲基2,5-己二酮的LUMO最低，其次是2,5-己二酮的LUMO较低。神经毒性活性与化学性质之间的关系被强烈地提出。这也表明电子在这些-二酮中的可接受性与神经病变的发生密切相关。这些-二酮被认为与轴突神经纤维中的蛋白质阴离子基团结合。这表明-二酮类神经毒素能够与胺、硫或神经元中蛋白质氨基酸的羟基结合。

It is well known that 2,5-hexanedione, a major metabolite of n-hexane is responsible for the development of neurotoxicity. The mechanism of the neurotoxicity of this compound is related to pyrol-formation by binding with amine groups of body protein.Present study is aimed to reveal the relationships between neurotoxicity and chemical properties.Highest occupied molecular orbital, lowest unoccupied molecular orbital, electric density and length between carbonyl groups were used as the parameters of reactivity of chemical substances.As the results, LUMO of 3,4-dimethyl 2,5-hexanedione, the most active neurotoxin was lowest and secondarily that of 2,5-hexanedione was low. The relations between neurotoxic activity and chemical properties was strongly suggested. It was also suggested that the acceptability of electrons in these gamma-diketones was closely related to develop neuropathy. These gamma-diketones were considered to combine with anion groups of protein in neurofilaments of axon. This shows that gamma-diketones, neurotoxins are able to combine with amine, sulfur or hydroxy groups of amino acid of protein in neurons.