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Development of pharmacophore model based on multiple FMO analysis
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- Yasuo Nobuaki
- Graduate school of information science and engineering, Tokyo Institute of Technology
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- Yoshino Ryunosuke
- Global Scientific Information and Computing Center, Tokyo Institute of Technology
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- Inaoka Daniel Ken
- Graduate School of Medicine, The University of Tokyo
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- Hagiwara Yohsuke
- Chemistry Research Labs, Drug Discovery Research, Astellas Pharma Inc.
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- Ohno Kazuki
- Chemistry Research Labs, Drug Discovery Research, Astellas Pharma Inc.
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- Orita Masaya
- Chemistry Research Labs, Drug Discovery Research, Astellas Pharma Inc.
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- Kita Kiyoshi
- Graduate School of Medicine, The University of Tokyo
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- Sekijima Masakazu
- Graduate school of information science and engineering, Tokyo Institute of Technology Global Scientific Information and Computing Center, Tokyo Institute of Technology
Bibliographic Information
- Other Title
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- 大規模FMO解析に基づくファーマコフォアモデルの構築
Description
In order to obtain novel compound for drug discovery, it is important that predicting pharmacophore which is common or specific characteristics among active compounds. When target protein-ligand complex structure is available, molecular mechanics method is often used to analyze the interaction between target protein and ligand. However, that method is not applicable to all ligand because there is a limit to the determination of molecular potentials based on atom type, especially of quantum chemical elements such as π electrons. In this study, we focused on dihydroorotate dehydrogenase (DHODH) of Trypanosoma cruzi, a target protein of Chagas disease. We identified pharmacophores using the Fragment Molecular Orbital (FMO) method, which employs ab initio quantum mechanical calculations. We analyzed interaction energy between TcDHODH and orotate, oxonate as a competitive inhibitor of TcDHODH, and 43 orotate derivatives. As a result, 4 common pharmacophore and 1 specific pharmacophore were obtained. Furthermore, compounds that met the specific pharmacophore was suggested to bind to TcDHODH selectively, rather than Human DHODH.
Journal
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- Proceedings of the Symposium on Chemoinformatics
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Proceedings of the Symposium on Chemoinformatics 2015 (0), 116-119, 2015
Division of Chemical Information and Computer Sciences The Chemical Society of Japan
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Details 詳細情報について
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- CRID
- 1390282680713573504
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- NII Article ID
- 130005146320
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- Text Lang
- ja
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- Data Source
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- JaLC
- CiNii Articles
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- Abstract License Flag
- Disallowed
