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

• 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
• Project Status: Completed (Fiscal Year 2013)
• Budget Amount: ¥4,550,000 (Direct Cost: ¥3,500,000、Indirect Cost: ¥1,050,000); Fiscal Year 2013: ¥780,000 (Direct Cost: ¥600,000、Indirect Cost: ¥180,000); Fiscal Year 2012: ¥3,770,000 (Direct Cost: ¥2,900,000、Indirect Cost: ¥870,000)
• Keywords: 共結晶体 / 放射光X線 / 精密構造解析 / 物性予測制御 / 放射光X線回折 / X線構造解析

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] Air-Stable Cyclohexasulfur in Cocrystal (2014)
  • Author(s): 杉本邦久,藤原明比古,上町裕史,前川雅彦
  • Journal Title: Nihon Kessho Gakkaishi Volume: 56 Issue: 1 Pages: 49-53
  • DOI: 10.5940/jcrsj.56.49
  • NAID: 130003395585
  • ISSN: 0369-4585, 1884-5576
  • Peer Reviewed
• [Journal Article] “A Cubic Dipole Lattice of Water Molecules Trapped Inside Carbon Cages” (2014)
  • Author(s): S.Aoyagi
  • Journal Title: Chem.Commun. Volume: 50 Issue: 5 Pages: 524-526
  • DOI: 10.1039/c3cc46683c
  • Peer Reviewed
• [Journal Article] Switching of Conducting Planes by Partial Dimer Forrnation in lrTe_2 (2014)
  • Author(s): T. Toriyama M. Kobori, T. Konishi, Y. Ohta, K. Sugimoto, J. Kim, A. Fujiwara, S. Pyon, K. Kudo, M. Nohara
  • Journal Title: Journal ofthe Physical Society of Japan Volume: 83 Issue: 3 Pages: 33701-33701
  • DOI: 10.7566/jpsj.83.033701
  • Peer Reviewed
• [Journal Article] Preparations and structural diversity of copper(I) ethylene adducts with related 3,6-bis(2-pyridyl)-1,2,4,5-tetrazine ligands (2014)
  • Author(s): M. Maekawa, T. Miyazaki, K. Sugimoto, T. Okubo, T. Kuroda-Sowa, M. Munakata and S. Kitagawa
  • Journal Title: Inorg. Chim. Acta. Volume: 410 Pages: 46-53
  • DOI: 10.1016/j.ica.2013.10.015
  • Peer Reviewed
• [Journal Article] The first copper(I) coordination polymers self-assembled by 4,4'-biquinazoline (2014)
  • Author(s): M. Maekawa, A. Minamino, K. Sugimoto, T. Okubo, T. Kuroda-Sowa and M. Munakata
  • Journal Title: Inorg. Chim. Acta. Volume: 414 Pages: 257-263
  • DOI: 10.1016/j.ica.2014.02.016
  • Peer Reviewed
• [Journal Article] Air-Stable Cyclohexasulfur as Cocrystal, Cryst. (2013)
  • Author(s): K. Sugimoto, H. Uemachi, M. Maekawa A. Fujiwara
  • Journal Title: Growth Des. Volume: 13巻 Issue: 2 Pages: 433-436
  • DOI: 10.1021/cg301526f
  • Peer Reviewed
• [Journal Article] A-Type Antiferro-Orbital Ordering with I41/a Symmetry and Geometrical Frustration in the Spinel Vanadate MgV2O4 (2013)
  • Author(s): S. Niitaka, H. Ohsumi, K. Sugimoto, S. Lee, Y. Oshima, K. Kato, D. Hashizume, T. Arima, M. Takata, and H. Takagi
  • Journal Title: Physical Review Letters Volume: 111 Issue: 26 Pages: 267201-267201
  • DOI: 10.1103/physrevlett.111.267201
  • Peer Reviewed
• [Journal Article] “Structure of Tm@C82(I) Metallofullerene by Single-Crystal X-ray Diffraction Using the 1:2 Co-Crystal with Octaethylporphyrin Nickel (Ni(OEP))” (2013)
  • Author(s): Y.Sado
  • Journal Title: J.Phys.Chem.C Volume: 117 Issue: 12 Pages: 6437-6442
  • DOI: 10.1021/jp311948c
  • Peer Reviewed
• [Journal Article] Porous Coordination Polymer Polymorphs with Different Flexible Pores Using a Structurally Flexible and Bent 1, 3-Bis(4-pyridyl)propane Ligand (2013)
  • Author(s): K. Fukuhara, S. Noro, K. Sugimoto, T. Akutagawa, K. Kubo and T. Nakamura
  • Journal Title: Inorg. Chem. Volume: 52 Issue: 8 Pages: 4229-4237
  • DOI: 10.1021/ic301949n
  • Peer Reviewed
• [Journal Article] Resonant X-ray Diffraction Study of the Strongly Spin-Orbit-Coupled Mott Insulator CaIrO3 (2013)
  • Author(s): K. Ohgushi, J. Yamaura, H. Ohsumi, K. Sugimoto, S. Takeshita, A. Tokuda, H. Takagi, M. Takata, and T. Arima
  • Journal Title: Physical Review Letters Volume: 110 Issue: 21 Pages: 217212-217212
  • DOI: 10.1103/physrevlett.110.217212
  • Peer Reviewed
• [Journal Article] Pushing X-ray Electron Densities to the Limit: Thermoelectric CoSb3 (2013)
  • Author(s): Mette Stokkebro Schm, Lasse Bjerg, Jacob Overgaard, Finn Krebs Larsen, Georg Kent Hellerup Madsen, Kunihisa Sugimoto, Masaki Takata, and Bo Brummerstedt Iversen
  • Journal Title: Angew. Chem. Int. Ed. Volume: 52 Issue: 5 Pages: 1503-1506
  • DOI: 10.1002/anie.201206065
  • Peer Reviewed
• [Journal Article] Triply Stacked Heterogeneous Array of Porphyrins and Phthalocyanine through Stepwise Formation of a Fourfold Rotaxane and an Ionic Complex (2013)
  • Author(s): Yasuyuki Yamada, Nozomi Mihara, Shinya Shibano, Kunihisa Sugimoto, and Kentaro Tanaka
  • Journal Title: J. Am. Chem. Soc. Volume: 135 Issue: 31 Pages: 11505-11508
  • DOI: 10.1021/ja405963t
  • Peer Reviewed
• [Journal Article] Electronic Nematic Transition and Orthorhombic Distortion in Iron-Based Superconductors (2013)
  • Author(s): 芝内孝禎, 笠原 成, 松田祐司, 福田竜生, 杉本邦久
  • Journal Title: Nihon Kessho Gakkaishi Volume: 55 Issue: 2 Pages: 128-134
  • DOI: 10.5940/jcrsj.55.128
  • NAID: 10031168502
  • ISSN: 0369-4585, 1884-5576
  • Peer Reviewed
• [Journal Article] Behavior and its Effect of the Guest Atom in Clathrates Clarified by an Electrostatic Potential Analysis in the Crystal (2013)
  • Author(s): 谷垣勝己, 藤原明比古, 杉本邦久, 田中宏志, 高田昌樹
  • Journal Title: Nihon Kessho Gakkaishi Volume: 55 Issue: 2 Pages: 142-147
  • DOI: 10.5940/jcrsj.55.142
  • NAID: 10031168504
  • ISSN: 0369-4585, 1884-5576
  • Peer Reviewed
• [Journal Article] Quantitative relation between structure and thermal conductivity in type-I clathrates X8Ga16Ge30(X = Sr, Ba) based on electrostatic-potential analysis (2012)
  • Author(s): Akihiko Fujiwara, Kunihisa Sugimoto, Che-Hsiu Shih, Hiroshi Tanaka, Jun Tang, Yoichi Tanabe, Jingtao Xu, Satoshi Heguri, Katsumi Tanigaki, Masaki Takata
  • Journal Title: Phys. Rev. B Volume: 85 Issue: 14 Pages: 144305-144305
  • DOI: 10.1103/physrevb.85.144305
  • Peer Reviewed
• [Journal Article] Electronic nematicity above the structural and superconducting transition in BaFe2 (As1-xPx)2 (2012)
  • Author(s): S. Kasahara, et al.
  • Journal Title: Nature Volume: 486 Issue: 7403 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 (2014)
  • Author(s): 杉本 邦久, 上町 裕史, 前川 雅彦, 藤原 明比古
  • Organizer: 日本化学会第94春季年会
  • Place of Presentation: 名古屋大学 東山キャンパス
• [Presentation] Charge density study and time-resolve experiment on single crystal at BL02B1/SPring-8 (2013)
  • Author(s): Kunihisa Sugimoto
  • Organizer: Diamond lightsource Seminar
  • Place of Presentation: Oxfordshire, England
  • Invited
• [Presentation] Crystal Structure Analysis of Cationic Lithium Endohedral Fullerene under Electric Field (2013)
  • Author(s): Aoyagi S, Sado Y, Sugimoto K, Kitaura R, Shinohara H
  • Organizer: 223rd ECS meeting
  • Place of Presentation: The Sheraton Centre Tronto Hotel, Toronto, Canada
  • Invited
• [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
• [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: 宮城県仙台市・東北大学 片平キャンパス
• [Remarks]
  • URL: http://www.spring8.or.jp/ja/memberdata/06544