著作: Munei Yohei/Shimamoto Kazunori/Harada Masataka/[吉田 達貞]/[中馬 寛]/Correlation analyses on binding affinity of substituted benzenesulfonamides with carbonic anhydrase using ab Initio MO calculations on their complex structures (II)/[Bioorganic & Medicinal Chemistry Letters]
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| 種別 | 必須 | 学術論文(審査論文) | |||
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| 言語 | 必須 | 英語 | |||
| 招待 | 推奨 | ||||
| 審査 | 推奨 | ||||
| カテゴリ | 推奨 | ||||
| 共著種別 | 推奨 | ||||
| 学究種別 | 推奨 | ||||
| 組織 | 推奨 | ||||
| 著者 | 必須 | ||||
| 題名 | 必須 |
(英) Correlation analyses on binding affinity of substituted benzenesulfonamides with carbonic anhydrase using ab Initio MO calculations on their complex structures (II) |
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| 副題 | 任意 | ||||
| 要約 | 任意 |
(英) We proposed a novel QSAR (quantitative structure-activity relationship) procedure called LERE (linear expression by representative energy terms)-QSAR involving molecular calculations such as ab initio fragment molecular orbital and generalized Born/surface area ones. We applied LERE-QSAR to two datasets for the free-energy changes during complex formation between carbonic anhydrase and a series of substituted benzenesulfonamides. The first compound set (Set I) and the second one (Set II) include relatively small substituents and alkyl chains of different lengths in the benzene ring, respectively. Variation of the inhibitory activity in Set I is expressed as the combination of Hammett and the hydrophobic substituent constant in classical QSAR, and variation in Set II only by . LERE-QSAR analyses clearly revealed that effects of and on the activity variations in Sets I and II are consistently explainable with the energy terms in the LERE formulation, and provide more detailed and direct information as to the binding mechanism. The proposed procedure was demonstrated to provide a quantitative basis for understanding ligand-protein interactions at the electronic and atomic levels. |
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| キーワード | 推奨 |
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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)
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| 巻 | 必須 | 21 | |||
| 号 | 必須 | 1 | |||
| 頁 | 必須 | 141 144 | |||
| 都市 | 任意 | ||||
| 年月日 | 必須 | 2011年 1月 初日 | |||
| URL | 任意 | ||||
| DOI | 任意 | 10.1016/j.bmcl.2010.11.050 (→Scopusで検索) | |||
| PMID | 任意 | 21130650 (→Scopusで検索) | |||
| CRID | 任意 | ||||
| WOS | 任意 | ||||
| Scopus | 任意 | 2-s2.0-78650511670 | |||
| 評価値 | 任意 | ||||
| 被引用数 | 任意 | ||||
| 指導教員 | 推奨 | ||||
| 備考 | 任意 |
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