2020 Fiscal Year Final Research Report
Development and application of simulation methods for analyzing the mechanism of glycan recognition by proteins using structural information of glycoproteins
| Project/Area Number |
18K11534
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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 62010:Life, health and medical informatics-related
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| Research Institution | Kitasato University |
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Principal Investigator |
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| Project Period (FY) |
2018-04-01 – 2021-03-31
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| Keywords | 糖鎖認識シミュレーション / 生命分子計算 / 中和抗体 / ヒト免疫不全ウィルス |
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| Outline of Final Research Achievements |
Glycans, polysaccharides, exist as glycoproteins or glycolipids and have different structures for each species, individual, and organ and act as recognition molecules in the body. The mechanism of how proteins specifically recognize these glycans individually or as patterns of multiple glycans has not been clarified. To elucidate the recognition mechanism of glycans by proteins, the structural information of a series of antibodies that recognize various glycans arranged on glycoproteins of human immunodeficiency virus 1 were analyzed by classical molecular mechanics and quantum chemical calculations. By comparing the calculated antibody-glycan interaction energies with the experimental results of affinities of the antibodies to the glycans, this study provides basic information on the mechanism of glycan recognition by proteins and a new simulation method for it.
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| Free Research Field |
計算化学
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| Academic Significance and Societal Importance of the Research Achievements |
近年，体内で薬物輸送物質としての応用を目的に，特異な認識能をもつ糖鎖を使ったクラスター分子が作製されている．その分子設計には，各種糖鎖に対するタンパク質の認識能に関する系統的且つ詳細な相互作用情報が必須であるが，その認識メカニズムは明らかになっていない．ヒト免疫不全ウイルスの活性を減退させる働きをもつ中和抗体を対象にした本研究は，ウィルスの感染防御の詳細な理解を深めるだけでなく，広範な生命現象にみられるタンパク質の糖鎖認識における基礎情報を提供し，そのためのシミュレーション開発を開発する，という点で学術的のみならず，社会的にも意義がある．
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