著作: Hitaoka Seiji/Harada Masataka/[吉田 達貞]/[中馬 寛]/Correlation Analyses on Binding Affinity of Sialic Acid Analogues with Influenza Virus Neuraminidase-1 Using ab Initio MO Calculations on Their Complex Structures/[Journal of Chemical Information and Modeling]
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| 種別 | 必須 | 学術論文(審査論文) | |||
|---|---|---|---|---|---|
| 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 Sialic Acid Analogues with Influenza Virus Neuraminidase-1 Using ab Initio MO Calculations on Their Complex Structures |
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| 副題 | 任意 | ||||
| 要約 | 任意 |
(英) We carried out full ab initio molecular orbital calculations on complexes between neuraminidase-1 (N1-NA) in the influenza A virus and a series of eight sialic acid analogues including oseltamivir (Tamiflu) in order to quantitatively examine the binding mechanism and variation in the inhibitory potency at the atomic and electronic levels. FMO-MP2-IFIE (interfragment interaction energy at the MP2 level of ab initio fragment molecular orbital calculations) analyses quantitatively revealed (1) that the complex formation is driven by strong electrostatic interactions of charged functional groups in the analogues with ionized amino acid residues and water molecules in the active site of N1-NA, and (2) that the variation in the inhibitory potency among the eight analogues is determined by the dispersion and/or hydrophobic interaction energies of the 3-pentyl ether and charged amino moieties in oseltamivir with certain residues and water molecules in the active site of N1-NA. The current results will be useful for the development of new antiinfluenza drugs with high potency against various subtypes of wild-type and drug-resistant NAs. |
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| キーワード | 推奨 |
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| 発行所 | 推奨 | ||||
| 誌名 | 必須 |
Journal of Chemical Information and Modeling([アメリカ化学会])
(pISSN: 1549-9596, eISSN: 1549-960X)
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| 巻 | 必須 | 50 | |||
| 号 | 必須 | 10 | |||
| 頁 | 必須 | 1796 1805 | |||
| 都市 | 任意 | ||||
| 年月日 | 必須 | 2010年 10月 15日 | |||
| URL | 任意 | ||||
| DOI | 任意 | 10.1021/ci100225b (→Scopusで検索) | |||
| PMID | 任意 | 20863103 (→Scopusで検索) | |||
| CRID | 任意 | ||||
| WOS | 任意 | ||||
| Scopus | 任意 | ||||
| 評価値 | 任意 | ||||
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| 指導教員 | 推奨 | ||||
| 備考 | 任意 |
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