マイナー・グローブ・バインダーにおけるDNA誘発型円形二重化の起源

Nanna Holmgaard List¹, Jérémie Knoops², Jenifer Rubio-Magnieto²

¹School of Biotechnology, Division of Theoretical Chemistry & Biology, KTH Royal Institute of Technology , Roslagstullsbacken 15, 114 21 Stockholm, Sweden.

Journal of the American Chemical Society

|October 3, 2017

まとめ

DAPIのようなDNA結合リガンドにおける誘導された円形二重化 (ICD) は複雑である. 私たちの研究によると DNAは

科学分野:

分子生物物理学
超分子化学
スペクトロスコーピー

背景:

誘導された円形二重化 (ICD) は,リガンド-DNA結合モードに敏感である.
ICD信号に寄与する正確なメカニズムは,まだ完全に理解されていません.
標準理論では,リガンド-DNAの相互作用を完全に捉えることはできません.

研究の目的:

マイナー・グルーブ・バインド4',6-ダイアミディノ-2-フェニリンドル (DAPI) のDNAへのICDを制御する主要なメカニズムを解明する.
DAPIのICD信号に寄与する異なる要因の相対的重要性を決定する.
DAPIとDNAの相互作用に関する既存の理論的枠組みの妥当性を評価する.

主な方法:

DAPI-DNA複合体のダイナミクスをモデル化する分子動力学 (MD) シミュレーション.
スペクトル特性を予測するための円形二重化 (CD) 応答計算.
DAPIを用いたAT豊富なDNA配列の実験CDスペクトロスコーピー

主要な成果:

AT配列に結合した DAPI の ICD は,複数の要因から生じる.
重要な貢献には,DNAのキラルの影響と電荷移転相互作用が含まれています.
DAPI分子とDNA核塩基間の共振性および非共振性エクシトン結合も重要な役割を果たしています.

結論:

DAPI-DNA複合体のICD信号は,複雑なメカニズムの相互作用の結果である.
DNAのチャージ転送とキラル・インプリントは DAPI ICDに重要な役割を果たします
標準的なフレンケルエキストン理論は,観察されたDAPI-DNA相互作用を説明するのに不十分です.

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