Art

J-GLOBAL ID：201502204112611759   Reference number：15A1165330

Identification and in silico prediction of metabolites of the model compound, tebufenozide by human CYP3A4 and CYP2C19

ヒトCYP3A4およびCYP2C19によるモデル化合物テブフェノジド代謝産物のin silico予測

Author (12)： SHIROTANI Naoki (Graduate School of Agriculture, Kyoto Univ., Kitashirakawa-oiwake-cho, Sakyo-ku, Kyoto 606-8502, JPN) ,  TOGAWA Moe (Graduate School of Agriculture, Kyoto Univ., Kitashirakawa-oiwake-cho, Sakyo-ku, Kyoto 606-8502, JPN) ,  IKUSHIRO Shinichi (Fac. of Engineering, Toyama Prefectural Univ., 5180, Kurokawa, Imizu-shi, Toyama 939-0398, JPN) ,  SAKAKI Toshiyuki (Fac. of Engineering, Toyama Prefectural Univ., 5180, Kurokawa, Imizu-shi, Toyama 939-0398, JPN) ,  HARADA Toshiyuki (Graduate School of Agriculture, Kyoto Univ., Kitashirakawa-oiwake-cho, Sakyo-ku, Kyoto 606-8502, JPN) ,  MIYAGAWA Hisashi (Graduate School of Agriculture, Kyoto Univ., Kitashirakawa-oiwake-cho, Sakyo-ku, Kyoto 606-8502, JPN) ,  MATSUI Masayoshi (Environmental Health Sci. Lab., Sumitomo Chemical Co., Ltd, 1-98, Kasugade-naka 3-chome, Konohana-ku, Osaka 554-8558 ...) ,  NAGAHORI Hirohisa (Environmental Health Sci. Lab., Sumitomo Chemical Co., Ltd, 1-98, Kasugade-naka 3-chome, Konohana-ku, Osaka 554-8558 ...) ,  MIKATA Kazuki (Environmental Health Sci. Lab., Sumitomo Chemical Co., Ltd, 1-98, Kasugade-naka 3-chome, Konohana-ku, Osaka 554-8558 ...) ,  NISHIOKA Kazuhiko (Environmental Health Sci. Lab., Sumitomo Chemical Co., Ltd, 1-98, Kasugade-naka 3-chome, Konohana-ku, Osaka 554-8558 ...) ,  HIRAI Nobuhiro (Graduate School of Agriculture, Kyoto Univ., Kitashirakawa-oiwake-cho, Sakyo-ku, Kyoto 606-8502, JPN) ,  AKAMATSU Miki (Graduate School of Agriculture, Kyoto Univ., Kitashirakawa-oiwake-cho, Sakyo-ku, Kyoto 606-8502, JPN)
Material： Bioorganic & Medicinal Chemistry  (Bioorganic and Medicinal Chemistry)
Volume： 23  Issue： 20  Page： 6594-6601  Publication year： Oct. 15, 2015 
JST Material Number： W0556A  ISSN： 0968-0896  Document type： Article
Article type： 原著論文  Country of issue： Netherlands (NLD)  Language： ENGLISH (EN)

Thesaurus term： human ,  *cytochrome P450 ,  model compound ,  *metabolite ,  *analysis ,  isozyme ,  molecular recognition ,  *dehydrogenation (chemical reaction) ,  density functional method ,  *docking ,  *Computer Simulation ,  reaction center ,  proton magnetic resonance ,  mass spectrometry ,  energy ,  heat of reaction ,  hydroxylation ,  *in silico analysis ,  Cytochrome P450 2C19 ,  Cytochrome P450 3A4 ,  substrate recognition ,  *hydrogen abstraction reaction ,  energy of reaction ,  *Molecular Docking Simulation ,  high resolution mass spectrometry ,  *computer application ,  *utilization
Semi thesaurus term： hydroxylation ,  1H-NMR ,  HRMS(spectrometry) ,  hydroxylation

JST classification (4)： Biological function  (EB03040U) ,  Analysis of drugs  (GV01040Q) ,  Computer simulation  (JE11000H) ,  Theoretical biology in general  (EA02010D)

Substance index (1)： Tebufenozide

Terms in the title (7)： ヒト ,  CYP3A4 ,  CYP2C19 ,  モデル化合物 ,  テブフェノジド ,  代謝産物 ,  予測