Enhancement of drug discovery of NTDs based on in silico computer-based modeling technologies

2014 Fiscal Year Final Research Report

• Project/Area Number: 25870222
• Research Category: Grant-in-Aid for Young Scientists (B)
• Allocation Type: Multi-year Fund
• Research Field: Life / Health / Medical informatics; Drug development chemistry
• Research Institution: Tokyo Institute of Technology
• Principal Investigator: SEKIJIMA MASAKAZU 東京工業大学, 学術国際情報センター, 准教授 (80371053)
• Project Period (FY): 2013-04-01 – 2015-03-31
• 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

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.

Free Research Field

バイオインフォマティクス