- 【Updated on May 12, 2025】 Integration of CiNii Dissertations and CiNii Books into CiNii Research
- Trial version of CiNii Research Knowledge Graph Search feature is available on CiNii Labs
- 【Updated on June 30, 2025】Suspension and deletion of data provided by Nikkei BP
- Regarding the recording of “Research Data” and “Evidence Data”
Computer Simulation on Interactions between Trehalose and Diene in Aqueous Solution
-
- SAKAKURA Kota
- Center for Biological Resources and Informatics, Tokyo Institute of Technology
-
- OKU Kazuyuki
- Glycosciene Institute, Research Center, Hayashibara Biochemical Laboratories, Inc.:(Persent office)Osaka Aoyama University
-
- SAKURAI Minoru
- Center for Biological Resources and Informatics, Tokyo Institute of Technology
Bibliographic Information
- Other Title
-
- 水溶液中におけるトレハロースとジエンに関する計算機シミュレーション
Search this article
Description
According to our previous NMR study, trehalose forms an intermolecular complex with the cis-type double bond of diene compounds in aqueous solution. To elucidate the main driving force of such an intriguing complex formation, we calculated the potential of mean force (PMF) as a function of the distance (R) between the center of mass of trehalose and one double-bond of heptadiene. PMF exhibited the single minimum at a value of R=5-6Å, where the heptadiene molecule was located around the C3 (C3') methine groups and the exocyclic methylene groups of the trehalose, consistent with the results from the NMR study. Ab initio quantum chemical calculations indicated that the multiple interactions through weak hydrogen bonds such as CH/π and OH/π interactions play an important role in stabilizing the intermolecular complex. Furthermore, a significant increase in the activation energy was found for hydrogen abstraction reaction from the activated methylene group of heptadiene. On the basis of these results, we propose a novel mechanism for the antioxidant function of trehalose.
Journal
-
- Cryobiology and Cryotechnology
-
Cryobiology and Cryotechnology 56 (2), 173-178, 2010
Japanese Society of Cryobiology and Cryotechnology
- Tweet
Details 詳細情報について
-
- CRID
- 1390282680063953536
-
- NII Article ID
- 110008662307
-
- NII Book ID
- AN10448734
-
- ISSN
- 24241555
- 13407902
-
- NDL BIB ID
- 10874911
-
- Text Lang
- en
-
- Data Source
-
- JaLC
- NDL Search
- CiNii Articles
-
- Abstract License Flag
- Disallowed