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- W2013252022 abstract "GABA is a major neurotransmitter in the central nervous system. Data on GABA and its analogues calculated by using the ab initio and the MNDO method were compared with data obtained experimentally. The structures of GABA analogues calculated by the ab initio method agree well with the experimental data. This finding suggests the high reliability of this method. However, the structures of GABA analogues calculated by the MNDO method reflect only some aspects of the experimental data. Therefore the MNDO method should be used only for carefully selected chemical compounds. The amino group in GABA and its analogues was proved to be the major active site. The electrostatic potential around the amino group in these compounds seems to be related to their biological activity. The difference in the electrostatic potential between the receptor binding molecules and the neuronal uptake molecules suggests that the structure of post-synaptic receptors might differ from that of uptake receptors. This finding suggests that there are at least two GABA-A receptors. GABA molecules seem to have a high potential for binding to the two receptors because they are highly flexible and can readily change their conformation. These results indicate a high reliability of the data calculated by the molecular orbital method and suggest that this method provides us with useful information that cannot be obtained experimentally." @default.
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- W2013252022 date "1993-04-01" @default.
- W2013252022 modified "2023-10-16" @default.
- W2013252022 title "A study of GABA and its analogues using the molecular orbital method" @default.
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- W2013252022 doi "https://doi.org/10.1016/0166-1280(93)80013-p" @default.
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