Art

J-GLOBAL ID：202102271994867663   Reference number：21A0217763

Development of Force Field Parameters for p-Carborane to Investigate the Structural Influence of Carborane Derivatives on Drug Targets by Complex Formation

錯体形成による薬物標的に対するカルボラン誘導体の構造的影響を調べるためのp-カルボランの力場パラメータの開発

Author (12)： Kato Koichi (Faculty of Pharmacy, Meijo University) ,  Kato Koichi (College of Pharmacy, Kinjo Gakuin University) ,  Nakayoshi Tomoki (Faculty of Pharmacy, Meijo University) ,  Inoue Hiroki (Faculty of Pharmacy, Meijo University) ,  Fukuyoshi Shuichi (Institute of Medical, Pharmaceutical and Health Sciences, Kanazawa University) ,  Ohta Kiminori (Faculty of Pharmaceutical Sciences, Tohoku Medical and Pharmaceutical University) ,  Ohta Kiminori (School of Pharmacy, Showa University) ,  Endo Yasuyuki (Faculty of Pharmaceutical Sciences, Tohoku Medical and Pharmaceutical University) ,  Kurimoto Eiji (Faculty of Pharmacy, Meijo University) ,  Oda Akifumi (Faculty of Pharmacy, Meijo University) ,  Oda Akifumi (Institute of Medical, Pharmaceutical and Health Sciences, Kanazawa University) ,  Oda Akifumi (Institute for Protein Research, Osaka University)
Material： Biological and Pharmaceutical Bulletin (Web)
Volume： 43  Issue： 12  Page： 1931-1939(J-STAGE)  Publication year： 2020 
JST Material Number： U1402A  ISSN： 1347-5215  Document type： Article
Article type： 原著論文  Country of issue： Japan (JPN)  Language： ENGLISH (EN)

Thesaurus term： human ,...
Semi thesaurus term： three-dimensional structure ,...

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Author keywords (8)： carborane ,  force field parameter ,  molecular dynamics simulation ,  androgen receptor ,  carborane ,  force field parameter ,  molecular dynamics simulation ,  androgen receptor

JST classification (2)： Physicochemical characteristics of drugs  (GV01060M) ,  Biosubstance in general  (EB02010G)

Reference (39)：

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• 2) Endo Y, Iijima T, Yamakoshi Y, Yamaguchi M, Fukasawa H, Shudo K. Potent estrogenic agonists bearing dicarba-closo-dodecaborane as a hydrophobic pharmacophore. J. Med. Chem., 42, 1501-1504 (1999).
• 3) Ogawa T, Ohta K, Yoshimi T, Yamazaki H, Suzuki T, Ohta S, Endo Y. m-Carborane bisphenol structure as a pharmacophore for selective estrogen receptor modulators. Bioorg. Med. Chem. Lett., 16, 3943-3946 (2006).
• 4) Kaise A, Ohta K, Endo Y. Novel p-carborane-containing multitarget anticancer agents inspired by the metabolism of 17β-estradiol. Bioorg. Med. Chem., 25, 6371-6378 (2017).
• 5) Calabrese G, Daou A, Barbu E, Tsibouklis J. Towards carborane-functionalised structures for the treatment of brain cancer. Drug Discov. Today, 23, 63-75 (2018).

Terms in the title (7)： 錯体形成 ,  薬物標的 ,  カルボラン誘導体 ,  カルボラン ,  力場 ,  パラメータ ,  開発