2022 Fiscal Year Research-status Report
Designing of novel bone-inducing molecules by an experimental-computational approach
| Project/Area Number |
21K09963
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| Research Institution | Waseda University |
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Principal Investigator |
国吉 ニルソン 早稲田大学, 理工学術院, 教授 (30254577)
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| Co-Investigator(Kenkyū-buntansha) |
ハラ エミリオ・サトシ 岡山大学, 医歯薬学域, 研究准教授 (40779443)
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| Project Period (FY) |
2021-04-01 – 2024-03-31
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| Keywords | reaction dynamics / mineralization mechanism |
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| Outline of Annual Research Achievements |
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.
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| Current Status of Research Progress |
Current Status of Research Progress
1: Research has progressed more than it was originally planned.
Reason
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.
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| Strategy for Future Research Activity |
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.
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| Causes of Carryover |
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.
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