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キュキュルビト[n]ウリルスの高親近性結合の重要な原動力として,高エネルギー水の放出
Frank Biedermann1, Vanya D Uzunova, Oren A Scherman
1Melville Laboratory for Polymer Synthesis and Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW, UK.
Journal of the American Chemical Society
|August 14, 2012
まとめ
キュキュルビット[n]ウリル (CBn) 腔から高エネルギー水が放出され,ゲスト結合を促します. 穴のサイズを最適化すると,水エネルギーと水数のバランスをとって,合成受容体の設計が改善されます.
科学分野:
- 超分子化学 超分子化学
- 物理化学 物理化学
- コンピューティング・ケミストリー
背景:
- Cucurbit[n]uril (CBn) マクロサイクルは,水溶液中のゲストを結合する能力で知られている.
- CBnマクロサイクルの結合親和性におけるカプセル化された水分子の役割は,依然として調査の分野です.
研究 の 目的:
- CBn腔から高エネルギー水が放出され,ゲストの結合に与えるエネルギーの貢献を調査する.
- 穴の性質と水のエネルギー学に基づいて,合成受容体の新しい設計基準を確立する.
主な方法:
- 分子動力学 (MD) シミュレーションは,CBn-水相互作用をモデル化するために使用されました.
- イソテルミック・タイトレーション・カロメトリー (ITC) 実験は,シミュレーションの結果を実験的に検証するために,中立のゲストで実施されました.
主要な成果:
- CBn穴から高エネルギー水の放出は,水におけるゲスト結合親和性を決定する主要な要因です.
- 個々の水分子のエネルギーは,強化された水素結合ネットワークによるCBn腔の大きさの増加とともに減少する.
- 総内部水エネルギーは,水分子の数が多いため,空洞の大きさとともに増加します.
結論:
- キュキュルビット[7]ウリル (CB7) の場合,水のエネルギーと数値に対する相殺効果は,完全な水排出時に最大限のエネルギー獲得につながります.
- 内部水分子のエネルギーと数を考慮して,穴と結合ポケットのサイズを最適化することは,新しい水性合成受容体の重要な設計原則です.
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