| ○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): |
| ○共著種別 (推奨): |
| ○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) Munei Yohei (日) (読)
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| 3. | (英) Hitaoka Seiji (日) (読)
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| 4. | 中馬 寛
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| ○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 (日)
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| ○副題 (任意): |
| ○要約 (任意): | □ | (英) Quantitative structure-activity relationship analyses on the free energy change during complex formation between substituted benzenesulfonamides (BSAs) and bovine carbonic anhydrase II (bCA II) were performed using generilized Born/surface area (GB/SA) and ab initio fragment molecular orbital (FMO) calculations for the whole complex structures. The result shows that the overall free energy change is governed by the contribution from solvation and dissociation free energy changes accompanying by complex formation. The FMO-IFIE (interfragment interaction energy) analysis quantitatively revealed that the intrinsic interaction energy of bCA II with BSAs is mostly from interactions with amino acid residues in the active site of bCA II. The "Zn block" (Zn(2+) and three histidine residues coordinated to Zn(2+)) in the active site shows the lowest interaction energy and the greatest variance of interaction energy with BSAs through their coordination interaction. The proposed procedure was demonstrated to provide a quantitative basis for understanding a ligand-protein interaction at electronic and atomic levels. (日)
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| ○キーワード (推奨): | 1. | (英) Animals (日) (読)
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| 2. | (英) Binding Sites (日) (読)
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| 3. | (英) Carbonic Anhydrase Inhibitors (日) (読)
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| 4. | (英) Carbonic Anhydrases (日) (読)
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| 5. | (英) Cattle (日) (読)
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| 6. | X線結晶学 (X-ray crystallography)
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| 7. | (英) Ligands (日) (読)
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| 8. | 分子動力学シミュレーション (molecular dynamics simulation)
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| 9. | (英) Protein Binding (日) (読)
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| 10. | (英) Quantitative Structure-Activity Relationship (日) (読)
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| 11. | (英) Sulfonamides (日) (読)
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| 12. | 熱力学 (thermodynamics)
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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)
| ○ISSN (任意): | □ | 1549-960X
ISSN: 1549-9596
(pISSN: 1549-9596, eISSN: 1549-960X) Title: Journal of chemical information and modelingTitle(ISO): J Chem Inf ModelPublisher: American Chemical Society (NLM Catalog)
(Scopus)
(CrossRef)
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| ○巻 (必須): | □ | 50
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| ○号 (必須): | □ | 5
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| ○頁 (必須): | □ | 850 860
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| ○都市 (任意): |
| ○年月日 (必須): | □ | 西暦 2010年 5月 24日 (平成 22年 5月 24日)
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| ○URL (任意): |
| ○DOI (任意): | □ | 10.1021/ci100068w (→Scopusで検索)
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| ○PMID (任意): | □ | 20415451 (→Scopusで検索)
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| ○CRID (任意): |
| ○WOS (任意): |
| ○Scopus (任意): | □ | 2-s2.0-77952772108
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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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| 3. | (英) Article.PublicationTypeList.PublicationType: Research Support, Non-U.S. Gov't (日)
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