| ○種別 (必須): | □ | 学術論文 (審査論文)
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| ○言語 (必須): | □ | 英語
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| ○招待 (推奨): |
| ○審査 (推奨): |
| ○カテゴリ (推奨): |
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| ○学究種別 (推奨): |
| ○組織 (推奨): |
| ○著者 (必須): | 1. | 吉田 達貞
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| 2. | (英) Shimizu Miho (日) (読)
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| 3. | (英) Harada Masataka (日) (読)
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| 4. | (英) Hitaoka Seiji (日) (読)
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| 5. | 中馬 寛
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| ○題名 (必須): | □ | (英) Reassessment of Hammett sigma as an effective parameter representing intermolecular interaction energy - links between traditional and modern QSAR approaches (日)
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| ○副題 (任意): |
| ○要約 (任意): | □ | (英) The Hammett constant has for a long time been known to be one of most important linear free-energy related parameters that correlate with biological activity. It is a conventionally used electronic parameter in studies of enzymatic quantitative structure-activity relationships (QSAR). However, it is not necessarily obvious why represents variations in the free-energy change associated with the complex formation between a congeneric series of ligands with their target protein. So far, several powerful molecular calculations, such as the ab initio fragment molecular orbital (FMO) one, that are directly applicable to ligand-protein complexes have emerged. In this study, we comprehensively reevaluate experimentally derived parameter confirming it represents intermolecular interaction energy terms, by applying molecular orbital (MO) calculations to a simple ligand-protein complex model. The current results provide a rational and quantitative basis for bridging the gap between the traditional QSAR approach and 'the modern QSAR one', which involves the molecular calculations to evaluate the overall free-energy change for complex formation. (日)
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| ○キーワード (推奨): | 1. | (英) Acetophenones (日) (読)
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| 2. | (英) Algorithms (日) (読)
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| 3. | (英) Biophysics (日) (読)
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| 4. | (英) Chemistry (日) (読)
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| 5. | (英) Ligands (日) (読)
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| 6. | (英) Models, Chemical (日) (読)
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| 7. | (英) Molecular Conformation (日) (読)
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| 8. | (英) Protein Binding (日) (読)
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| 9. | (英) Proteins (日) (読)
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| 10. | (英) Quantitative Structure-Activity Relationship (日) (読)
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| 11. | (英) Static Electricity (日) (読)
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| 12. | (英) Thermodynamics (日) (読)
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| ○発行所 (推奨): |
| ○誌名 (必須): | □ | Bioorganic & Medicinal Chemistry Letters ([Elsevier Science])
(pISSN: 0960-894X, eISSN: 1464-3405)
| ○ISSN (任意): | □ | 1464-3405
ISSN: 0960-894X
(pISSN: 0960-894X, eISSN: 1464-3405) Title: Bioorganic & medicinal chemistry lettersTitle(ISO): Bioorg Med Chem LettPublisher: Elsevier Ltd (NLM Catalog)
(Scopus)
(CrossRef)
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| ○巻 (必須): | □ | 22
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| ○号 (必須): | □ |
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| ○頁 (必須): | □ | 124 128
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| ○都市 (任意): |
| ○年月日 (必須): | □ | 西暦 2012年 1月 1日 (平成 24年 1月 1日)
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| ○URL (任意): |
| ○DOI (任意): | □ | 10.1016/j.bmcl.2011.11.047 (→Scopusで検索)
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| ○PMID (任意): | □ | 22172696 (→Scopusで検索)
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| ○CRID (任意): |
| ○WOS (任意): | □ | 000298636700019
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| ○備考 (任意): | 1. | (英) Article.ELocationID: 10.1016/j.bmcl.2011.11.047 (日)
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| 2. | (英) Article.Affiliation: Institute of Health Biosciences, The University of Tokushima Graduate School, 1-78 Shomachi, Tokushima 770-8505, Japan. (日)
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| 3. | (英) Article.PublicationTypeList.PublicationType: Journal Article (日)
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