Visualization of cocrystalized pharmaceutical functions using synchrotron radiation X-ray diffraction

2013 Fiscal Year Final Research Report

• Project/Area Number: 24790061
• Research Category: Grant-in-Aid for Young Scientists (B)
• Allocation Type: Multi-year Fund
• Research Field: Physical pharmacy
• Research Institution: Japan Synchrotron Radiation Research Institute
• Principal Investigator: SUGIMOTO Kunihisa 公益財団法人高輝度光科学研究センター, 利用研究促進部門, 研究員 (00512807)
• Project Period (FY): 2012-04-01 – 2014-03-31
• Keywords: 共結晶体 / 放射光X線 / 精密構造解析 / 物性予測制御

Research Abstract

For pharmaceutical complexes, it is important not only to have effect of medicine, but also to stabilize in preservation. One of crystal engineering, cocrystallization, attracts attention as new drug design technology in order to control and keep pharmaceutical functions. Cocrystal consists of more than 2 organic molecule by electrostatic intermolecular interactions. In this study, we carried out the direct visualization of cocrystalized pharmaceutical functions by charge density analysis using synchrotron radiation X-ray diffraction. We succeeded to visualize clearly the charge density and electrostatic potential of cocrystal of caffeine molecule and oxalic acid. The direct visualization of electrostatic potential expects to open a prediction of cocrystalized pharmaceutical complexes by physical quantification.

Research Products

• [Journal Article] 共結晶中に見られた安定な環状S6分子の構造 (2014)
  • Author(s): 杉本邦久,藤原明比古,上町裕史,前川雅彦
  • Journal Title: 日本結晶学会誌 Volume: 56
  • DOI: 10.5940/jcrsj.56.49
  • Peer Reviewed
• [Journal Article] A cubic dipole lattice of water molecules trapped inside carbon cages (2014)
  • Author(s): S. Aoyagi, N. Hoshino, T. Akutagawa, Y. Sado, R. Kitaura, H. Shinohara, K. Sugimoto, R. Zhange, Y. Murata
  • Journal Title: Chem. Commun Volume: 50 Pages: 524-526
  • DOI: 10.1039/C3CC46683C
  • Peer Reviewed
• [Journal Article] Air-Stable Cyclohexasulfur as Cocrystal (2013)
  • Author(s): K. Sugimoto, H. Uemachi, M. Maekawa, A. Fujiwara
  • Journal Title: Cryst. Growth Des Volume: 13 Pages: 433-436
  • DOI: 10.1021/cg301526f
  • Peer Reviewed
• [Journal Article] A-Type Antiferro-Orbital Ordering with I4^1/a Symmetry and Geometrical Frustration in the Spinel Vanadate MgV_2O_4 (2013)
  • Author(s): S. Niitaka, H. Ohsumi, K. Sugimoto, S. Lee, Y. Oshima, K. Kato, D. Hashizume, T. Arima, M. Takata, H. Takagi
  • Journal Title: Phys. Rev. Lett Volume: 111 Pages: 267201
  • DOI: 10.1103/PhysRevLett.111.267201
  • Peer Reviewed
• [Journal Article] Quantitative relation between structure and thermal conductivity in type-I clathrates X_8Ga_<16>Ge_<30> (X = Sr, Ba) based on electrostatic-potential analysis (2012)
  • Author(s): A. Fujiwara, K. Sugimoto, C. H. Shih, H. Tanaka, J. Tang, Y. Tanabe, J. Xu, S. Heguri, K. Tanigaki, M. Takata
  • Journal Title: Phys. Rev. B Volume: 85 Pages: 144305
  • DOI: 10.1103/PhysRevB.85.144305
  • Peer Reviewed
• [Journal Article] Nematic and meta-nematic transitions in the iron pnictides (2012)
  • Author(s): S. Kasahara, H. J. Shi, K. Hashimoto, S. Tonegawa, Y. Mizukami, T. Shibauchi, K. Sugimoto, T. Fukuda, T. Terashima, A. H. Nevidomskyy, Y. Matsuda
  • Journal Title: Nature Volume: 486 Pages: 382-385
  • DOI: 10.1038/nature11178
  • Peer Reviewed
• [Presentation] 共結晶体による環状S6硫黄の分子安定化 (2014)
  • Author(s): 杉本邦久・上町裕史・前川雅彦・藤原明比古
  • Organizer: 日本化学会春季年会
  • Place of Presentation: 名古屋
  • Year and Date: 2014-03-27
• [Presentation] 共結晶体による環状S6硫黄の分子安定化 (2012)
  • Author(s): 杉本邦久・藤原明比古・上町裕史
  • Organizer: 日本結晶学会年会
  • Place of Presentation: 仙台
  • Year and Date: 2012-10-26
• [Remarks]
  • URL: http://www.spring8.or.jp/ja/memberdata/06544