構造活性相関シンポジウム 特別講演および招待講演

  • 招待講演
    「タンパク‐タンパク相互作用阻害剤への挑戦 インシリコが果たす役割 / Challenges in PPI Drug Discovery In Silico approach is a key driver for success」
    舛屋圭一先生(PeptiDream Inc. COO)
  • 特別講演
    「NMRによる膜タンパク質の機能解明 / Functional Analyses of Membrane Proteins by NMR」
    嶋田一夫先生(東京大学大学院薬学研究科 教授)
  • 招待講演
    「GPCRのシグナル選択的な制御を目指した立体構造解析 / Structure determination of GPCR for the regulation of signal transduction」
    小林拓也先生(京都大学大学院医学研究科 准教授)
  • 招待講演
    「フラグメント分子軌道法の創薬への応用~FMO創薬の実現に向けて~ / Application of fragment molecular orbital method for structure-based drug design」
    福澤 薫先生(日本大学松戸歯学部 助教)


第1日目 9月27日(日)

12:50 - 13:10 Opennig Remarks
Brief History of Japan China Symposium
13:10 - 13:50 Invited Lecture
KIE01Discovery and optimization of a series of 4-aryl-piperazine derivatives as Akt inhibitors
○Professor Hu Yongzhou(College of Pharmaceutical Sciences, Zhejiang University)
13:50 - 14:30 oral presentation
KOE01Structural Basis of pH Dependence of Neoculin, a Sweet Taste-Modifying Protein
○石黒正路, 大久保崇之, 田宮実, 阿部啓子(新潟薬科大学応用生命科学部)
KOE02Novel fluorescent probes based on turn-on strategy for the sensitive detection of β-Amyloid deposits both in vitro and in vivo
○Hu Youhong(Shanghai Institute of Materia Medica, Chinese Academy of Sciences)
14:40 - 15:40 oral presentation
KOE03Structure-activity relationship of pyrrolo[2,3-d]pyrimidine derivatives as potent HCK and FLT3-ITD dual inhibitors for the treatment of acute myeloid leukemia
○甲田泰子, 喜久里貢, 三國順子, 田仲昭子, 苫米地由里, 白水美香子, 幸瞳, 本間光貴, 白井文幸, 小山裕雄(国立研究開発法人 理化学研究所)
KOE04Anti-neuroinflammatory agent is effective in Alzheimer’s disease animal model
○Hu Wenhui(Guangzhou Institutes of Biomedicine and Health, Chinese Academy of Sciences)
KOE05Structural-activity reationship of cholic acid derivatives as the LXR ligands(仮)
斉田-田宮佳奈, ○田宮実, 関谷元希, 石黒正路(新潟薬科大学応用生命科学部)
15:50 - 16:30 oral presentation
KOE06Discovery of pharmacodynamics characteristics by drug combination Study
○Guo Ying(Institute of Materia Medica, Chinese Academy of Medical Sciences & Peking Union Medical College)
KOE07Feasibility of weighted fingerprint-based similarity as a ligand-based virtual screening tool
16:30 - 17:10 Keynote Lecture
KSE01Discovery and SAR research of potent Keap 1-Nrf2 protein-protein interaction inhibitors
○Professor You Qidong(China Pharmaceutical University)
18:00 - welcome party

第2日目 9月28日(月)

9:30 - 10:30 oral presentation
KOE08Three-step strategy for developing algal toxicity prediction models
○古濱彩子, 蓮沼和夫, 林岳彦, 鑪迫典久(国立環境研究所)
KOE09Making a NTG-activity dictionary of bioactive natural organic compounds
○桂樹哲雄, 能登上総, 金谷重彦, 高橋由雅(TUT, NAIST)
KOE10Fragment-based drug discovery: Case studies on HSP90 and BRD4
○Xiong bing(Shanghai Institute of Materia Medica, Chinese Academy of Sciences)
10:40 - 11:20 oral presentation
KOE11Biophysical cross-validation in fragment screening of fluorinated chemical library toward FBDD using SPR, ITC and 19F-NMR
○長門石 曉, 山口 奏, 梶田 敬太, 加藤 悦子, 秋山 弘行, 金井 理, 古谷 利夫, 津本 浩平(東大院工, 東大院工, ナード研, 生物研, キシダ化学, ファルマデザイン, ファルマデザイン, 東大院工)
KOE12Fragment-based drug discovery: Case studies on HSP90 and BRD4
○Xu Bailing(Institute of Materia Medica, Chinese Academy of Medical Sciences & Peking Union Medical College)
11:20 - 12:10 Invited Lecture
KIE02Challenges in PPI Drug Discovery In Silico approach is a key driver for success
○Dr. Keiichi Masuya(ペプチドリーム株式会社)
13:40 - 14:20 Invited Lecture
KIE03Chemical library design based on privileged structure and bioactivity evaluation of tetrahydroprotoberberine derivatives (THPBs)
○Professor Liu Hong(Shanghai Institute of Materia Medica, Chinese Academy of Sciences)
14:30 - 16:30 Poster Presentation
KP01In silico screening for selective inhibitors for SHIP2 as a novel anti-diabetic drug
○小澤新一郎1, 合田浩明2, 広野修一1(1.北里大薬, 2.昭和大薬)
KP02Computational study of the interaction of α-1-C-alkyl derivatives of 1,4-dideoxy-1,4-imino-D-arabinitol with β-glucocerebrosidase
KP03Molecular dynamics study on the molecular mechanism of product-assisted catalysis in threonine synthase
○氏家謙, 田中弥, 庄司光男, 原田隆平, 栢沼愛, 重田育照, 村川武志, 林秀行(筑波大 数理, 筑波大 数理, 筑波大 数理, 筑波大 数理, 筑波大 シス情, 筑波大 数理, 阪医大 生化学教室, 阪医大 化学教室)
KP04A docking model of HLA-B*13:01 bound to Dapson explains the risk of drug-induced hypersensitivity
○日下部吉男, 渡辺秀晃, 黒田大祐, 莚田泰誠, 合田浩明(昭和大薬, 昭和大医, 理研)
KP05Fragment QSAR and Matched Molecular Pair Analysis of Gleevec Analogs against BCR-ABL Kinase
KP06Development of structural sampling for hydration structure around the protein, based on 3-dimensional distribution function
○千葉峻介, 清田泰臣, 竹田-志鷹真由子(北里大薬)
KP07Study of racemization reaction route of the glutamic acid assisted by water molecules
○福吉修一, 仲吉朝希, 高橋央宜, 小田彰史(金沢大 薬, 金沢大 薬, 東北薬大, 金沢大 薬)
KP08Studies on the total synthesis of Mollanol A
○Xu Shu(Institute of Materia Medica, Chinese Academy of Medical Sciences & Peking Union Medical College)
KP09Development of the DP-based genome sequence analysis system using the motif codon reduced representation
○小林貴史, 加藤博明(豊橋技科大院工)
KP10An application of the digital filtering technique to the Rietveld analysis with the noisy XRD data from 'longgu', the dragon bone samples.
○黒住裕, 山川純次, 川瀬雅也(岡山大, 岡山大, 長浜バイオ大)
KP11Interaction between tebufenozide derivatives and human P-glycoprotein based on classic QSAR, CoMFA and docking
○宮田憲一,中川好秋,木村泰久,植田和光,赤松美紀(京大院農, 京大院農, 京大院農, 京大院農/京大iCeMS, 京大院農)
KP12Structural comparison between wild-type and mutant N-acetyltransferase 2 using molecular dynamics simulation
KP13Structure-activity relationship analysis of short helical peptides as VDR-coactivator interaction inhibitors.
○三澤隆史, 出水庸介, 栗原正明(国立医薬品食品衛生研究所)
KP14Substituted benzothiophene or benzofuran derivatives as anti-osteoporosis agents acting on BMP-2 upregulation
○Li Zhuorong(Institute of Medicinal Biotechnology, Chinese Academy of Medical Sciences)
KP15Analysing selectivity through multi-dimensional activity cliff analysis
Rae Lawrence1, ○Marina Takahashi2, Sumie Tajima2, Tim Cheeseright1, Mark Mackey1, Martin Slater1(1.Cresset, 2.HULINKS Inc.)
KP16Effects of caffeic acid phenethyl ester derivatives on lipid absorption and accumulation
○高橋典子, 津吹政可, 李川, 今井正彦(星薬大, 医薬研)
KP17Stereospecific inhibition of nitric oxide production in macrophage cells by flavanonols: synthesis and structure-activity relationship
○Wen-jun Jiang1, Kan’ichiro Ishiuchi2, Megumi Furukawa1, Tomoko Takamiya1, Susumu Kitanaka1, Hiroshi Iijima1(1.日本大薬, 2.名市大院薬)
KP18Structural basis for producing CK2α1-specific inhibitors: Crystal structures of hematein with CK2α1 and CK2α2
○露口正人, 平澤明, 仲庭哲津子, 櫻井淳史, 仲西功, 木下誉富(大阪府大院理, 京大院薬, 大阪大蛋白研, 近畿大薬)
KP19Theoretical Study on Chiral Recognition of Amino Acids by Peptide Nanoring
竹内淨, ○武田京三郎(早稲田大学理工学術院)
KP20Computational study on complex formation between androgen receptor and carborane derivative using molecular dynamics simulation
〇宮本康平, 福吉修一, 太田公規, 遠藤泰之, 小田彰史(金沢大医薬保, 東北薬大薬, 阪大蛋白研)
KP21Development of a desk-top tool ToxCalc for eco-toxicity prediction of chemicals
○稲垣孝隆 , 山崎友也 , 高橋由雅(豊橋技科大(院・工))
KP22Development of PharCompo Database and Adverse Effect Analysis by ATC Codes
○大森紀人, 堀川袷志, 岡田孝 , 日野村靖(関西学院大理工, 関西学院大理工, 関西学院大理工, 日本医薬情報センター)
KP23Enatioselective Syntheses of redio-active gomisin N
○田宮実, 真柄良平, 石黒正路(新潟薬科大学応用生命科学部)
KP24Total sytheses of the non-peptide bradykinin B1 receptor angatonist velutinol A and its derivatives, the seco-pregnanes with cage-like moiety
○田宮実, 井坂修久, 北澤貴明, 長谷川篤志, 石澤和也, 石黒正路(新潟薬科大学応用生命科学部)
KP25Structural bioinformatics studies of the active site residues in estrogen receptor alpha and beta
○藤井賢一朗, 福吉修一, 太田公規, 遠藤泰之, 山乙教之, 広野修一, 小田彰史(金沢大院医薬保, 東北薬大, 北里大薬, 阪大蛋白研)
KP26Activity Cliff prediction of 7-substituted pyrrolo pyrimidine HCK inhibitors by docking and quantum calculation of pKa
16:50 - 17:50 Keynote Lecture
KSE02Functional Analyses of Membrane Proteins by NMR
○Professor Ichio Shimada(東京大学大学院薬学研究科)
18:30 - banquet

第3日目 9月29日(火)

9:30 - 10:10 oral presentation
KOJ01Toxicity prediction by using gene expression profiling data
○曽根秀子, 藤渕航(国立環境研・環境リスク研究センター, 京都大学・iPS細胞研)
KOJ02in silico screening of brassinolide-like compounds
10:10 - 10:50 oral presentation
KOJ03Current problems to develop three-dimensional structures of natural metabolites
KOJ04Investigation of the substrate recognition for cytochrome P450 1A2 mediated by water molecules using docking and molecular dynamics simulations
○渡邉友里江, 福吉修一, 平塚真弘, 山乙教之, 広野修一, 小田彰史(金沢大院医薬保, 東北大院薬, 北里大薬, 阪大蛋白研)
11:00 - 11:50 Invited Lecture
KIJ01Structure determination of GPCR for the regulation of signal transduction
○Professor Takuya Kobayashi(京都大学大学院医学研究科)
13:30 - 14:10 oral presentation
KOJ05Novel insights into cereblon-induced IMiDs enantioselectivity using in silico docking simulations.
○村井隆寛, 川下理日人, 田雨時, 高木達也(阪大院薬, 阪大院薬・阪大微生物病研, 阪大院情報科学, 阪大院薬・阪大微生物病研)
KOJ06A method for annotating chemical feature around protein toward ligand-binding-site prediction, based on 3-dimensional distribution function
14:10 - 14:50 oral presentation
KOJ07Structural Expansion of the Lipid Ligand Lysophosphatidylserine Based on the Model of Hydrophobic Binding Pocket of G-protein-coupled Receptor GPR34/LPS1
○佐山美紗, ジョンセジン, 中村翔, 井久保仁也, 尾谷優子, 上水明治, 岸貴之, 井上飛鳥, 巻出久美子, 青木淳賢, 広川貴次, 大和田智彦(東大院薬, 東北大院薬, 産総研)
KOJ08Inhibitory effects of the bongkrekic acid analogues on the mitochondrial ADP/ATP carrier
山本篤司1, 奥田勝博2, 安部真人2, 松本健司2, 山本武範3,4, 大倉一人1, 寺田弘5, 新藤充2, ○篠原康雄3,4(1.Suzuka Univ Med Sci, 2.Inst Mater Chem Engineer, Kyushu Univ, 3.Inst Genome Res, Tokushima Univ, 4.Fac Pharm Sci, Tokushima Univ, 5.Niigata Univ Pharm Applied Life Sci)
15:00 - 15:50 Invited Lecture
KIJ02Application of fragment molecular orbital method for structure-based drug design
○Professor Kaori Fukuzawa(日本大学松戸歯学部)