Electronic Structure of Brain: Structure-Activity Relationships between Electronic Structure and Neurotransmitters Based on Molecular Hardness Concept

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  • Kobayashi Shigeki
    Department of Analytical Chemistry of Medicines, Showa Pharmaceutical University
  • Terao Yuki
    Department of Analytical Chemistry of Medicines, Showa Pharmaceutical University

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In order to understand the relation between the electronic structure of neurotransmitters and the brain, a model of the brain based on absolute hardness (η) and absolute electronegativity (χ) is described. It was found that the coordinate r(χ, η) of electronic structures of neurotransmitters obtained using the parameters η and χ can be graphically classified into three groups: catecholamine type (group I), gamma-aminobutanoic acid (GABA) type (group II), and acetylcholine (ACh) type (group III) in the η–χ diagram. The results suggest that the brainstem and neocortex in the brain are chemically soft and hard, respectively, because they show that the myelinated nerve is chemically soft and the unmyelinated nerve is chemically hard. If one calculates the r(χ, η) to understand which group a drug belongs to, one can predict the target receptors of the drug from the η–χ diagram. Using η–χ maps, one is then able to design medications like antidepressants, tranquilizers, and ACh agonists.

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