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

众所周知，正己烷的主要代谢产物2，5-己二酮是导致神经毒性的主要原因。该化合物的神经毒性机制与其与机体蛋白质的胺基结合形成吡咯有关。本研究旨在揭示其神经毒性与化学性质的关系。以最高占据分子轨道、最低未占据分子轨道、电荷密度和羰基之间的长度作为化学物质反应性的参数。结果表明，3，4-二甲基2，最强的神经毒素5-己二酮活性最低，其次是2，5-己二酮。神经毒活性与化学性质之间存在着密切的关系。这些γ-二酮的电子可接受性与神经病变的发生密切相关。这些γ-二酮被认为与轴突神经丝中蛋白质的阴离子基团联合收割机结合。这表明，γ-二酮、神经毒素能够与神经元中蛋白质的氨基酸的胺、硫或羟基联合收割机结合。

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.