title: Electronic structure of brain: structure-activity relationships between electronic structure and neurotransmitters based on molecular hardness concept.
abstract: In order to understand the relation between the electronic structure of neurotransmitters and the brain, a model of the brain based on absolute hardness (eta) and absolute electronegativity (chi) is described. It was found that the coordinate r(chi, eta) of electronic structures of neurotransmitters obtained using the parameters eta and chi 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 eta-chi 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(chi, eta) to understand which group a drug belongs to, one can predict the target receptors of the drug from the eta-chi diagram. Using eta-chi maps, one is then able to design medications like antidepressants, tranquilizers, and ACh agonists.
authors.affiliation: Department of Analytical Chemistry of Medicines, Showa Pharmaceutical University, Tokyo, Japan. kobayashi@ac.shoyaku.ac.jp
authors.forename: Shigeki
authors.initials: S
authors.lastname: Kobayashi
authors.forename: Yuki
authors.initials: Y
authors.lastname: Terao
mesh_terms: D001921:Brain / Q000033:anatomy & histology*; D001923:Brain Chemistry; D004563:Electrochemistry; D004583:Electrons; D006244:Hardness; D008968:Molecular Conformation; D018377:Neurotransmitter Agents / Q000737:chemistry*; D055672:Static Electricity; D013329:Structure-Activity Relationship
chemical_list: D018377:Neurotransmitter Agents