| Project/Area Number |
25870222
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| Research Category |
Grant-in-Aid for Young Scientists (B)
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| Allocation Type | Multi-year Fund |
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| Research Field |
Life / Health / Medical informatics
Drug development chemistry
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| Research Institution | Tokyo Institute of Technology |
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Principal Investigator |
SEKIJIMA MASAKAZU 東京工業大学, 学術国際情報センター, 准教授 (80371053)
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| Project Period (FY) |
2013-04-01 – 2015-03-31
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| Project Status |
Completed (Fiscal Year 2014)
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| Budget Amount *help |
¥2,080,000 (Direct Cost: ¥1,600,000、Indirect Cost: ¥480,000)
Fiscal Year 2014: ¥1,040,000 (Direct Cost: ¥800,000、Indirect Cost: ¥240,000)
Fiscal Year 2013: ¥1,040,000 (Direct Cost: ¥800,000、Indirect Cost: ¥240,000)
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| Keywords | 創薬 / ハイパフォーマンスコンピューティング / 生体生命情報学 / バイオインフォマティクス / ケモインフォマティクス / スーパーコンピュータ / ドッキングシミュレーション / 分子動力学シミュレーション |
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| Outline of Final Research Achievements |
Chagas’ disease, African trypanosomiasis, and leishmaniasis are some examples of neglected tropical diseases (NTDs), and are transmissible zoonotic diseases caused by the parasitic protozoan Trypanosoma. To facilitate new drug development for Chagas' disease and other trypanosomiases caused by Trypanosoma, we exploited a database to narrow down on potential drug target proteins, proposed for drug candidates by molecular dynamics simulation and docking simulation, and evaluated them by in vitro assays.
We successfully obtained active compounds with IC50 values of the 10 μM order against SRM selected by narrowing down using iNTRODB. The MD simulations on the supercomputer identified hit compounds that could not be found by docking on the X-ray structure. We intend to conduct further studies including determination of trypanocidal activity of the compounds obtained herein.
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