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j.bmc.2015.09.019.pdf | 637.81 kB | Adobe PDF | 見る/開く |
タイトル: | Identification and in silico prediction of metabolites of the model compound, tebufenozide by human CYP3A4 and CYP2C19. |
著者: | Shirotani, Naoki Togawa, Moe Ikushiro, Shinichi Sakaki, Toshiyuki Harada, Toshiyuki Miyagawa, Hisashi https://orcid.org/0000-0002-8597-3201 (unconfirmed) Matsui, Masayoshi Nagahori, Hirohisa Mikata, Kazuki Nishioka, Kazuhiko Hirai, Nobuhiro Akamatsu, Miki |
著者名の別形: | 赤松, 美紀 |
発行日: | 15-Oct-2015 |
出版者: | Elsevier Ltd. |
誌名: | Bioorganic & medicinal chemistry |
巻: | 23 |
号: | 20 |
開始ページ: | 6594 |
終了ページ: | 6601 |
抄録: | The metabolites of tebufenozide, a model compound, formed by the yeast-expressed human CYP3A4 and CYP2C19 were identified to clarify the substrate recognition mechanism of the human cytochrome P450 (CYP) isozymes. We then determined whether tebufenozide metabolites may be predicted in silico. Hydrogen abstraction energies were calculated with the density functional theory method B3LYP/6-31G(∗). A docking simulation was performed using FRED software. Several alkyl sites of tebufenozide were hydroxylated by CYP3A4 whereas only one site was modified by CYP2C19. The accessibility of each site of tebufenozide to the reaction center of CYP enzymes and the susceptibility of each hydrogen atom for metabolism by CYP enzymes were evaluated by a docking simulation and hydrogen abstraction energy estimation, respectively. |
著作権等: | © 2015. This manuscript version is made available under the CC-BY-NC-ND 4.0 license http://creativecommons.org/licenses/by-nc-nd/4.0/ The full-text file will be made open to the public on 15 October 2017 in accordance with publisher's 'Terms and Conditions for Self-Archiving'. この論文は出版社版でありません。引用の際には出版社版をご確認ご利用ください。 This is not the published version. Please cite only the published version. |
URI: | http://hdl.handle.net/2433/203077 |
DOI(出版社版): | 10.1016/j.bmc.2015.09.019 |
PubMed ID: | 26404412 |
出現コレクション: | 学術雑誌掲載論文等 |
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