1989 Fiscal Year Final Research Report Summary
Molecular chemical study of Neutrotoxicity and Molecular structure of Industrial chemical compounds
| Project/Area Number |
62570232
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| Research Category |
Grant-in-Aid for General Scientific Research (C)
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| Allocation Type | Single-year Grants |
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| Research Field |
Hygiene
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| Research Institution | Medical College of Oita |
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Principal Investigator |
MISUMI Junichi Medical College of Oita, Professor, 医学部, 教授 (40109658)
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| Co-Investigator(Kenkyū-buntansha) |
AOKI Kazuo Medical College of Oita, Instructor, 医学部, 助手 (60201282)
KUMAE Takashi University of Hirosaki, Instructor, 医学部, 助手 (40145363)
SHIMAOKA Akira Medical College of Oita, Instructor, 医学部, 助手 (40136792)
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| Project Period (FY) |
1987 – 1988
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| Keywords | 2,5-hexanedione / 3,4-dimethyl 2,5-hexanedione / neurotoxicity / molecular orbital energy / structure-activity relationship / HOMO / LUMO |
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| Research Abstract |
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.
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