Prediction of Endocrine Disruptors Based on a New Structure-Activity Relationship for Sex and Environmental Hormones Using Chemical Hardness Concept
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概要
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Classification of the relationship between electronic structures and biological activities of endocrine disruptors (so-called environmental hormones) was attempted using the parameters of absolute hardnesss (η), absolute electronegativity (χ), and global softness (S), approximately defined as η=1/2(ε_<LUMO>-ε_<HOMO>), χ=-1/2(ε_<HOMO>+ε_<LUMO>), and S=1/η, respectively, based on the hardness concept. The strength of binding affinity and toxicity of the chemicals were approximately proportional to the absolute hardness, and laterally toxic chlorinated PCDDs, PCBs, and DDTs are classified as chemically soft. Here we found that the electronic structures of environmental hormones can be classified into four main groups:17β-estradiol type (group I), testosterone type (group II), thyroxine type (group III), and HCH (hexachlorocyclohexane) type (group IV). Therefore, if we can predict the coordinate (χ, η) of the electronic structure of one chemical on the η-χ activity diagram, we would be able to predict the receptor with which the chemicals (environmental hormones) interact. For instance, 2, 3, 7, 8-tetra-chlorodibenzo-p-dioxin (2, 3, 7, 8-TCDD) is classified in group III, therefore, it would bind with the thyroid receptor more than the estrogen receptor (group I). It appears that dibutyl phthalate would not interact with estrogen receptor because it does not belong to group I. In addition, the coordinates of these four groups do not complementarily overlap with the electronic structures of 20 natural amino acid residues. The η-χ activity diagram is a new tool for the prediction of the toxicity and biological activity of environmental hormones.
- 2001-06-01
著者
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Tanaka Akira
Department of Health and Nutrition, College of Human and Environmental Studies, Kanto-Gakuin Univers
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Kobayashi Shigeki
Department Of Analytical Chemistry Of Medicines Showa Phamaceutical University
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Sakata Nobuo
Department Of Analytical Chemistry Of Medicines Showa Pharmaceutical University
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SUGAYA Toshiya
Department of Analytical Chemistry of Medicines, Showa Pharmaceutical University
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UEBAYASI Masami
National Institute of Bioscience and Human-technology
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SAMESHIMA Keiichiro
Department of Computer Chemistry Systems, Fujitsu Ltd.
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Sameshima K
Department Of Computer Chemistry Systems Fujitsu Ltd.
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Sameshima Keiichiro
Department Of Computer Chemistry System Fujitsu Limited
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Tanaka Akira
Department Of Diagnostic Pathology Jichi Medical University
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Shingu T
Department Of Analytical Chemistry Of Medicines Showa Pharmaceutical University
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TANAKA Akira
Department of Agricultural Chemistry, Faculty of Agriculture, Tohoku University
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