Computer Science News

Discovering potential therapeutic protein inhibitors for Chagas disease through computational drug discovery and in vitro enzyme assays

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October 30, 2017

Scientists at Tokyo Tech, Nagasaki University have identified four potential protein inhibitors and unlocked drug discovery strategies for the treatment of Chagas disease by using advanced three-dimensional computer simulation by supercomputer TSUBAME in combination with in vitro experiments and X-ray crystallography. Through this "smart drug discovery" in which IT drug discovery and biochemical experiments cooperate, they identified hit compounds for target protein with a hit rate of 20 times or more than conventional High Throughput Screening (HTS) methods.


Authors :
Ryunosuke Yoshino3,4,6, Nobuaki Yasuo2,6, Yohsuke Hagiwara2,5, Takashi Ishida1,2,6, Daniel Ken Inaoka7,8, Yasushi Amano5, Yukihiro Tateishi5, Kazuki Ohno2,5,9, Ichiji Namatame5, Tatsuya Niimi5, Masaya Orita5, Kiyoshi Kita7,8, Yutaka Akiyama1,2,6 , and Masakazu Sekijima1,2,3,6

Title of original paper :
In silico, in vitro, X-ray crystallography, and integrated strategies for discovering spermidine synthase inhibitors for Chagas disease

Journal : Scientific Reports

DOI : 10.1038/s41598-017-06411-9 outer

Affiliations :
1 Advanced Drug Discovery Unit, Institute of Innovative Research, Tokyo Institute of Technology
2 Education Academy of Computational Life Sciences (ACLS), Tokyo Institute of Technology
3 Global Scientific Information and Computing Center, Tokyo Institute of Technology
4 Graduate School of Agricultural and Life Sciences, The University of Tokyo
5 Medicinal Chemistry Research Labs, Drug Discovery Research, Astellas Pharma Inc.
6 Department of Computer Science, Graduate School of Information Science and Engineering, Tokyo Institute of Technology
7 Department of Biomedical Chemistry, Graduate School of Medicine, The University of Tokyo
8 School of Tropical Medicine and Global Health, Nagasaki University

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