2023 Fiscal Year Final Research Report
Designing of novel bone-inducing molecules by an experimental-computational approach
| Project/Area Number |
21K09963
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Multi-year Fund |
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| Section | 一般 |
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| Review Section |
Basic Section 57040:Regenerative dentistry and dental engineering-related
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| Research Institution | Waseda University |
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Principal Investigator |
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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 | mineralization / quantum chemistry / reaction dynamics / reaction mechanisms |
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| Outline of Final Research Achievements |
To elucidate the mechanism of mineralization of phospholipids, we first assumed that the hydrolysis reactions are the first step in the mechanism, releasing the phosphate group from the molecule to the aqueous solution and facilitating the formation of hydroxyapatite, for example. The dynamics of relevant elementary reactions was analyzed via quantum chemical calculations. Phospholipids having 6 carbons in the hydrophobic tail, and choline (PC6) or serine (PS6) as the hydrophilic head were chosen as the reactants. We started analyzing reactions of single molecures and then complexes composed of two phospholipids surrounding a Ca ion (2PC6Ca or 2PS6Ca). The steps involved in the hydrolysis reactions were identified, and the energies of reactants, transition states and products were determined. From the values of activation energy and heat release, the sequences through which the steps proceed were determined, and differences between the hydrolysis of 2PC6Ca and 2PS6Ca were found.
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| Free Research Field |
Analysis of chemical reactions
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| Academic Significance and Societal Importance of the Research Achievements |
Recovery from bone fracture is slow and is a growing global social problem as the percentage of elderly people increases. Accelerating bone fracture repair would reduce treatment costs. The final aim of our research is to develop biomaterials that mineralize quickly and lead to fast bone formation.
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