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2022 年度 実施状況報告書

Designing of novel bone-inducing molecules by an experimental-computational approach

研究課題

研究課題/領域番号 21K09963
研究機関早稲田大学

研究代表者

国吉 ニルソン  早稲田大学, 理工学術院, 教授 (30254577)

研究分担者 ハラ エミリオ・サトシ  岡山大学, 医歯薬学域, 研究准教授 (40779443)
研究期間 (年度) 2021-04-01 – 2024-03-31
キーワードreaction dynamics / mineralization mechanism
研究実績の概要

In the 2022 academic year, further experiments and calculations were performed.
The experiments confirmed that different types of phospholipids led to different mineralization efficiencies (mineralization rates), in addition to differences that could be observed visually (degree of transparency of the aqueous solution) through time.
The calculations assumed again that the hydrolysis of a phopholipid molecule was the first step in the mineralization process. The mechanism of hydrolysis agreed with some results published in the literature: a first step consists of the association of one water molecule to the central phosporous atom forming a pentavalent phosphorous, and a second step is the attack of a second water mpolecule to the pentavalent phosphorous, leading to the break of the functional group defining the type of phospholipid (serine or choline) or the glycerol group. Depending on the functional group, it is easier or more difficult to be broken than the glycerol group.
However, the activation energies of hydrolysis of different types of phopholipids differed only slightly when single molecules were considered. When two molecules of the same phospholipid are linked to one calcium ion previously to the hydrolyis reaction, then the activation energies of hydrolysis are reduced, and the reduction amount is different depending on the type of phospholipid. These results indicate that the phospholipids combine rapidly with the calcium ions and then hydrolize more easily.

現在までの達成度 (区分)
現在までの達成度 (区分)

1: 当初の計画以上に進展している

理由

The calculations of large biomolecules take a long time to complete successfully. The differences in the activation energies of hydrolysis of different molecules were not clear when a single molecule was considered, and this required consideration of multiple molecules, which make an even larger system that requires a much longer calculation time.

今後の研究の推進方策

Further experiments and calculations are planned for confirming the evidence obtained from the calculations/experiments performed so far. In order to confirm the differences found when only one molecule is considered and when two molecules are linked to the calcium ion, experiments using very lean solutions will be conducted.

次年度使用額が生じた理由

Some planned research trips for presenting at conferences were cancelled due to the pandemic. We are planning now to present at a conference in July 2023.

  • 研究成果

    (2件)

すべて 2023

すべて 学会発表 (2件) (うち招待講演 1件)

  • [学会発表] リン脂質分子の石灰化反応における量子化学計算2023

    • 著者名/発表者名
      程 雲昊、ハラ エミリオサトシ、国吉 ニルソン
    • 学会等名
      第103春季年会
  • [学会発表] 生体内初期石灰化を模倣したセラミックス複合材料の開発とその応用2023

    • 著者名/発表者名
      Hara ES, Anada R, Hatano E, Okada M, Matsumoto T.
    • 学会等名
      第61回セラミックス基礎科学討論会
    • 招待講演

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公開日: 2023-12-25  

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