| ○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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| ○カテゴリ (推奨): | □ | 研究
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| ○著者 (必須): | 1. | 吉田 達貞
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| 2. | (英) Hitaoka, Seiji (日) (読)
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| 3. | (英) Mashima, Akira (日) (読)
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| 4. | (英) Sugimoto, Takuya (日) (読)
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| 5. | (英) Matoba, Hiroshi (日) (読)
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| 6. | 中馬 寛
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| ○題名 (必須): | □ | (英) Combined QM/MM (ONIOM) and QSAR Approach to the Study of Complex Formation of Matrix Metalloproteinase-9 with a Series of Biphenylsulfonamides - LERE-QSAR Analysis (V) (日)
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| ○要約 (任意): | □ | (英) We previously proposed a novel QSAR (quantitative structure-activity relationship) procedure called LERE (linear expression by representative energy terms)-QSAR involving molecular calculations such as an ab initio fragment molecular orbital ones. In the present work, we applied LERE-QSAR to complex formation of matrix metalloproteinase-9 (MMP-9) with a series of substituted biphenylsulfonamides. The results shows that the overall free-energy change accompanying complex formation is due to predominantly the contribution from the electrostatic interaction with the zinc atom in the active site of MMP-9. Carbonic anhydrase (CA) belongs to the zinc-containing protease family. In contrast to the current case of MMP-9, the overall free-energy change during complex formation of CA with a series of benzenesulfonamides is due to the contributions from the solvation and dissociation free-energy changes, as previously reported. Comparison of the two sets of results indicates quantitative differences in the relative contributions of free-energy components to the overall free-energy change between the two data sets, corresponding with those in the respective classical QSAR equations. The LERE-QSAR procedure was demonstrated to quantitatively reveal differences in the binding mechanisms between the two cases involving similar but different zinc-containing proteins at the electronic and atomic levels. (日)
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| ○誌名 (必須): | □ | The Journal of Physical Chemistry B ([アメリカ化学会])
(pISSN: 1520-6106, eISSN: 1520-5207)
| ○ISSN (任意): | □ | 1520-5207
ISSN: 1520-6106
(pISSN: 1520-6106, eISSN: 1520-5207) Title: The journal of physical chemistry. BTitle(ISO): J Phys Chem BPublisher: American Chemical Society (NLM Catalog)
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| ○巻 (必須): | □ | 116
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| ○号 (必須): | □ | 34
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| ○頁 (必須): | □ | 10283 10289
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| ○年月日 (必須): | □ | 西暦 2012年 8月 17日 (平成 24年 8月 17日)
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| ○DOI (任意): | □ | 10.1021/jp305476x (→Scopusで検索)
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| ○PMID (任意): | □ | 22845734 (→Scopusで検索)
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| ○WOS (任意): | □ | 000308119900016
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| ○備考 (任意): | 1. | (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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| 2. | (英) Article.PublicationTypeList.PublicationType: JOURNAL ARTICLE (日)
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