NAKANISHI Isao 仲西功

… Alternative Names

仲西功ナカニシイサオ

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Researcher Number	10362576
Other IDs
Affiliation (Current)	2025: 近畿大学, 薬学部, 教授
Affiliation (based on the past Project Information) *help	2017: 近畿大学, 薬学部, 教授 2008 – 2012: Kinki University, 薬学部, 教授 2007: Kyoto University, 薬学研究科, 准教授 2006: 京都大学, 薬学研究科, 助教授
Review Section/Research Field	Principal Investigator Drug development chemistry Except Principal Investigator Drug development chemistry / Physical chemistry
Keywords	Principal Investigator 自由エネルギー摂動法 / CK2 / 結合自由エネルギー / 水和エネルギー / 熱力学積分法 / 計算化学 / 生物活性物質 / HIV-1 / 溶媒和カネルギー / SBDD … More / タンパク質 / HIV-1プロテアーゼ / FKBP / 構造最適化 / 溶媒和エネルギー / 結合エネルギー / フラグメント分子軌道法 / 医薬分子設計 … More Except Principal Investigator 環状ペプチド / キナーゼ / 合理的分子設計 / 創薬テンプレート / ケモカイン / GPCR / 複素環 / ペプチド / 分子シミュレーション / FMO法 / 電子状態計算 / 溶媒の連続誘電体モデル / 量子・古典融合法 / フラグメント分子軌道法 / 電子状態計算法 / 生体高分子 Less

Development of Novel Drug Discovery Technologies for Target Proteins with Elusive Molecular Basis
- Principal Investigator
  
  Fujii Nobutaka
- Project Period (FY)
  2015 – 2017
- Research Category
  
  Grant-in-Aid for Scientific Research (B)
- Research Field
  
  Drug development chemistry
- Research Institution
  Kyoto University
Development of a method to discover high affinity ligands using molecular dynamics simulationPrincipal Investigator
- Principal Investigator
  
  NAKANISHI Isao
- Project Period (FY)
  2010 – 2012
- Research Category
  
  Grant-in-Aid for Scientific Research (C)
- Research Field
  
  Drug development chemistry
- Research Institution
  Kinki University
DEVELOPMENT OF MULTILEVEL FRAGMENT MOLECULAR ORBITAL METHOD
- Principal Investigator
  
  KITAURA Kazuo
- Project Period (FY)
  2008 – 2010
- Research Category
  
  Grant-in-Aid for Scientific Research (B)
- Research Field
  
  Physical chemistry
- Research Institution
  Kyoto University
Development of the prediction method of ligand binding affinity in SBDDPrincipal Investigator
- Principal Investigator
  
  NAKANISHI Isao
- Project Period (FY)
  2006 – 2008
- Research Category
  
  Grant-in-Aid for Scientific Research (C)
- Research Field
  
  Drug development chemistry
- Research Institution
  Kinki University
  Kyoto University

All 2018 2017 2016 2012 2011 2010 2009 2008 2007 Other

All Journal Article Presentation Book

[Book] Detailed Electronic Structure Studies Revealing the Nature of Protein-Ligand Binding, in "The Fragment Molecular Orbital Method : Practical Applications to Large Molecular Systems",(D.G. Fedorov, K.Kitaura (Eds.))(Boca Raton)2009
- Author(s)
  I.Nakanishi, D.G.Fedorov, K.Kitaura
- Publisher
  CRC press
- Data Source
  KAKENHI-PROJECT-20350004
[Journal Article] Synthesis of Jaspine B Regioisomers through Palladium-Catalyzed Stereoselective Tetrahydrofuran Formation: Insight into the Ligand Recognition of Sphingosine Kinases2018
- Author(s)
  Miyagawa, S. Inuki, M. Honda, S. Nakamura, I. Nakanishi, N. Fujii, S. Oishi, H. Ohno
- Journal Title
  
  Tetrahdron
  
  Volume: 74 Issue: 15 Pages: 1802-1809
- DOI
  10.1016/j.tet.2018.02.042
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-15KT0061, KAKENHI-PROJECT-15H04654, KAKENHI-PUBLICLY-18H04408, KAKENHI-PROJECT-17H03971
[Journal Article] Identification of Selective Inhibitors of Sphingosine Kinases 1 and 2 through a Structure-Activity Relationship Study of 4-epi-Jaspine B2017
- Author(s)
  H. Ohno, M. Honda, N. Hamada, J. Miyagaki, A. Iwata, K. Otsuki, T. Maruyama, S. Nakamura, I. Nakanishi, S. Inuki, N. Fujii, S. Oishi
- Journal Title
  
  Bioorg. Med. Chem.
  
  Volume: 25 Issue: 12 Pages: 3046-3052
- DOI
  10.1016/j.bmc.2017.03.059
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24689001, KAKENHI-PROJECT-15KT0061, KAKENHI-PROJECT-15H04654, KAKENHI-PROJECT-17H03971
[Journal Article] Structure-Activity Relationship Study of 4-(Thiazol-5-yl)benzoic Acid Derivatives as Potent Protein Kinase CK2 Inhibitors2016
- Author(s)
  H. Ohno, D. Minamiguchi, S. Nakamura, K. Shu, S. Okazaki, M. Honda, R. Misu, H. Moriwaki, S. Nakanishi, S. Oishi, T. Kinoshita, I. Nakanishi, N. Fujii
- Journal Title
  
  Bioorg. Med. Chem.
  
  Volume: 24 Issue: 5 Pages: 1136-1141
- DOI
  10.1016/j.bmc.2016.01.043
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-15KT0061, KAKENHI-PROJECT-24689001, KAKENHI-PROJECT-15H04654
[Journal Article] An Efficient Method to Evaluate Intermolecular Interaction Energies in Large Systems Using Overlapping Multicenter ONIOM and the Fragment Molecular Orbital Method.2012
- Author(s)
  N. Asada, D. G. Fedorov, K. Kitaura, I. Nakanishi, K. M. Merz.
- Journal Title
  
  J. Phys. Chem. Lett.
  
  Volume: 3 Issue: 18 Pages: 2604-2610
- DOI
  10.1021/jz3010688
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22590110
[Journal Article] Structure-based Design of Novel Potent CK2 Inhibitors with Phenyl-azole Scaffolds.2012
- Author(s)
  Z. Hou, I. Nakanishi, T. Kinoshita, Y. Takei, M. Yasue, R. Misu, Y. Suzuki, S. Nakamura, T. Kure, H. Ohno, K. Murata, K. Kitaura, A. Hirasawa, G. Tsujimoto, S. Oishi, N. Fujii.
- Journal Title
  
  J. Med. Chem.
  
  Volume: 55 Issue: 6 Pages: 2899-2903
- DOI
  10.1021/jm2015167
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22590110, KAKENHI-PROJECT-23390025, KAKENHI-PROJECT-23659038
[Journal Article] Subtle structural changes in tetrahydro- quinolines, a new class of nonsteroidal selective androgen receptor modulators, induce different functions.2012
- Author(s)
  N. Nagata, K. Kawai, I. Nakanishi
- Journal Title
  
  J. Chem. Inf. Model.
  
  Volume: 52 Issue: 8 Pages: 2257-2264
- DOI
  10.1021/ci300219g
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22590110
[Journal Article] Structure0based Design of Novel Potent CK2 Inhibitors with Phenyl-azole Scaffolds2012
- Author(s)
  Z.Hou, I.Nakanishi, et al
- Journal Title
  
  J.Med.Chem.
  
  Volume: 55 Pages: 2899-2903
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22590110
[Journal Article] A detailed thermodynamic profile of cyclopentyl and isopropyl derivatives binding to CK2 kinase.2011
- Author(s)
  T. Kinoshita, Y. Sekiguchi, H. Fukada, T. Nakaniwa, T. Tada, S. Nakamura, K. Kitaura, H. Ohno, Y. Suzuki, A. Hirasawa, I. Nakanishi, G. Tsujimoto.
- Journal Title
  
  Mol. Cell Biochem.
  
  Volume: 356 Issue: 1-2 Pages: 97-105
- DOI
  10.1007/s11010-011-0960-9
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22590110
[Journal Article] Ligand Shape Emerges in Solvent Dipole Ordering Region at Ligand Binding Site of Protein2010
- Author(s)
  K.Murata, N.Nagata, I.Nakanishi, K.Kitaura
- Journal Title
  
  J.Comput.Chem.
  
  Volume: 31 Pages: 791-796
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22590110
[Journal Article] Ligand Shape Emerges in Solvent Dipole Ordering Region at Ligand Binding Site of Protein.2010
- Author(s)
  K. Murata, N. Nagata, I. Nakanishi, K. Kitaura
- Journal Title
  
  J. Comput. Chem.
  
  Volume: 31 Issue: 4 Pages: 791-796
- DOI
  10.1002/jcc.21362
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22590110
[Journal Article] SDOVS: A Solvent Dipole Ordering-Based Method for Virtual Screening.2010
- Author(s)
  K. Murata, N. Nagata, I. Nakanishi, K. Kitaura
- Journal Title
  
  J. Comput. Chem.
  
  Volume: 31 Issue: 15 Pages: 2714-2722
- DOI
  10.1002/jcc.21565
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22590110
[Journal Article] Docking and SAR Studies of Salacinol Derivatives as a-Glucosidase Inhibitors2010
- Author(s)
  S.Nakamura, K.Takahira, G.Tanabe, T.Morikawa, M.Sakano, K.Ninomiya, M.Yoshikawa, O.Muraoka, I.Nakanishi
- Journal Title
  
  Bioorg.Med.Chem.
  
  Volume: 20 Pages: 4420-4423
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22590110
[Journal Article] SDOVS : A Solvent Dipole Ordering-Based Method for Virtual Screening2010
- Author(s)
  K.Murata, N.Nagata, I.Nakanishi, K.Kitaura
- Journal Title
  
  J.Comput.Chem.
  
  Volume: 31 Pages: 2714-2722
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22590110
[Journal Article] Docking and SAR Studies of Salacinol Derivatives as α-Glucosidase Inhibitors.2010
- Author(s)
  S. Nakamura, K. Takahira, G. Tanabe, T. Morikawa, M. Sakano, K. Ninomiya, M. Yoshikawa, O. Muraoka, I. Nakanishi
- Journal Title
  
  Bioorg. Med. Chem.
  
  Volume: 20 Issue: 15 Pages: 4420-4423
- DOI
  10.1016/j.bmcl.2010.06.059
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22590110
[Journal Article] Binding free energy calculations of adenosine deaminase inhibitor and the effect of methyl substitution in inhibitors2009
- Author(s)
  Takahiro Kosugi, Isao Nakanishi, Kazuo Kitaura
- Journal Title
  
  J. Chem. Inf. Model. 49
  
  Pages: 618-622
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18590096
[Journal Article] Cl-π interactions in protein-ligand complexes2008
- Author(s)
  Imai N-Y, Inoue Y, Isao Nakanishi, Kazuo Kitaura
- Journal Title
  
  Protein Science 17
  
  Pages: 1129-1137
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18590096
[Journal Article] Molecular recognition mechanism of FK506 binding protein: An all-electron fragment molecular orbital study2007
- Author(s)
  I. Nakanishi, D. G. Fedorov and K. Kitaura
- Journal Title
  
  PROTEINS: Structure, Function, and Bioinformatics 68
  
  Pages: 145-158
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18590096
[Journal Article] Molecular recognition mechanism of FK506 binding protein : An all-electron fragment molecular orbital study2007
- Author(s)
  Isao Nakanishi, D. G. Fedorov, Kazuo Kitaura
- Journal Title
  
  Proteins 68
  
  Pages: 145-158
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18590096
[Journal Article] Molecular recognition mechanism of FK506 binding protein : An all-electron fragment molecular orbital study2007
- Author(s)
  Isao Nakanishi, Dmitri G. Fedorov, Kazuo Kitaura
- Journal Title
  
  Protein : Structure, Function, and Bioinformatics 68(in press)
- Data Source
  KAKENHI-PROJECT-18590096
[Journal Article] Amide-π interactions between formamide and benzene
- Author(s)
  Imai N-Y, Inoue Y, Isao Nakanishi, Kazuo Kitaura
- Journal Title
  
  J. Comp. Chem. (in press)
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18590096
[Presentation] Pd触媒を用いたTHF環構築によるJaspine B 位置異性体の合成研究2018
- Author(s)
  宮川貴吏、本田真歩、中村真也、仲西功、井貫晋輔、大石真也、大野浩章
- Organizer
  日本薬学会第138年会
- Data Source
  KAKENHI-PROJECT-15H04654
[Presentation] 4-epi-Jaspine B位置異性体の合成と構造活性相関研究2017
- Author(s)
  宮川貴吏、本田真歩、小林由佳、中村真也、仲西功、藤井信孝、井貫晋輔、大石真也、大野浩章
- Organizer
  第34回有機合成化学セミナー
- Data Source
  KAKENHI-PROJECT-15H04654
[Presentation] 「非経験的フラグメント分子軌道法を活用した高活性Protein Kinase CK2 阻害剤の設計」2012
- Author(s)
  呉竜英, 侯増〓, 木下誉富, 武井義則, 安江美里, 三須良介, 鈴木大和, 中村真也, 大野浩章, 村田克美, 北浦和夫, 平澤明, 大石真也, 藤井信孝, 仲西功
- Organizer
  第40回構造活性相関シンポジウム
- Place of Presentation
  愛知
- Data Source
  KAKENHI-PROJECT-22590110
[Presentation] Binding energy estimation of CK2 inhibitors by the ab initio-based fragment molecular orbital method.2012
- Author(s)
  T. Kure, S. Nakamura, M. Kanemitsu, K. Murata, K. Kitaura, T. Kinoshita, Z. Hou, Y. Suzuki, H. Ohno, S. Oishi, N. Fujii, Y. Takei, M. Yasue, R. Misu, A. Hirasawa, G. Tsujimoto, I. Nakanishi.
- Organizer
  22nd International Medicinal Chemistry Symposium 2012
- Place of Presentation
  Germany
- Data Source
  KAKENHI-PROJECT-22590110
[Presentation] 「溶媒中における3(5)-Amino-5(3)-arylpyrazole誘導体の互変異性体存在比率の予測」2012
- Author(s)
  呉竜英、櫻井淳史、西脇敬二、中村真也、仲西功
- Organizer
  第10回次世代を担う若手のためのフィジカル・ファーマフォーラム
- Place of Presentation
  京都
- Data Source
  KAKENHI-PROJECT-22590110
[Presentation] 「分子シミュレーションを用いたProtein Kinase CK2 阻害剤の活性予測」2012
- Author(s)
  中西伸介、森脇寛智、中村真也、西脇敬二、仲西功
- Organizer
  第62回日本薬学会近畿支部大会
- Place of Presentation
  兵庫
- Data Source
  KAKENHI-PROJECT-22590110
[Presentation] Srcファミリーキナーゼ特異的阻害剤SU6656の選択性に関する計算化学的考察2011
- Author(s)
  呉竜英、中村真也、宮野菜央、多田俊治、多賀淳、仲西功
- Organizer
  第9回次世代を担う若手のためのフィジカル・ファーマフォーラム
- Place of Presentation
  神奈川
- Data Source
  KAKENHI-PROJECT-22590110
[Presentation] 「分子力場計算におけるCl-π相互作用パラメータの作成と分子動力学計算による検証」2011
- Author(s)
  中尾佳人、中村真也、仲西功
- Organizer
  日本薬学会第131年会
- Place of Presentation
  静岡
- Data Source
  KAKENHI-PROJECT-22590110
[Presentation] MM/PBSA法によるCK2阻害剤ヘマテインの結合様式の予測2011
- Author(s)
  永松和彦、仲西功, 他
- Organizer
  第34回情報化学討論会
- Place of Presentation
  長崎大学(長崎)
- Year and Date
  2011-11-12
- Data Source
  KAKENHI-PROJECT-22590110
[Presentation] 分子力場計算におけるCl-π相互作用パラメータの作成と分子動力学計算による検証2011
- Author(s)
  中尾佳人、中村真也、仲西功
- Organizer
  日本薬学会第131年会
- Place of Presentation
  ツインメッセ静岡(静岡県)
- Year and Date
  2011-03-29
- Data Source
  KAKENHI-PROJECT-22590110
[Presentation] FEP/TI法によるリガンド間のタンパク質結合自由エネルギー差の評価2011
- Author(s)
  中尾佳人、仲西功, 他
- Organizer
  第34回情報化学討論会
- Place of Presentation
  長崎大学(長崎)
- Year and Date
  2011-11-12
- Data Source
  KAKENHI-PROJECT-22590110
[Presentation] FEP/TI法によるリガンド間のタンパク質結合自由エネルギー差の評価2011
- Author(s)
  中尾佳人、中村真也、仲西功
- Organizer
  第34回情報化学討論会
- Place of Presentation
  長崎
- Data Source
  KAKENHI-PROJECT-22590110
[Presentation] LynおよびLckキナーゼの阻害剤との相互作用解析2011
- Author(s)
  宮野菜央、仲西功, 他
- Organizer
  日本結晶学会年会
- Place of Presentation
  北海道大学(北海道)
- Year and Date
  2011-11-24
- Data Source
  KAKENHI-PROJECT-22590110
[Presentation] Srcファミリーキナーゼ特異的阻害剤SU6656の選択性に関する計算化学的考察2011
- Author(s)
  呉竜英、仲西功, 他
- Organizer
  第9回次世代を担う若手のためのフィジカル・ファーマフォーラム
- Place of Presentation
  ホテル箱根アカデミー(神奈川)
- Year and Date
  2011-09-11
- Data Source
  KAKENHI-PROJECT-22590110
[Presentation] MM/PBSA法によるCK2阻害剤ヘマテインの結合様式の予測2011
- Author(s)
  永松和彦、中村真也、木下誉富、平澤明、辻本豪三、仲西功
- Organizer
  第34回情報化学討論会
- Place of Presentation
  長崎
- Data Source
  KAKENHI-PROJECT-22590110
[Presentation] Quantum chemical calculation of protein-ligand calculation.2008
- Author(s)
  Nakanishi Isao
- Organizer
  XXth Iinternational Symposium of Medicinal Chemistry
- Place of Presentation
  Vienna, Austria
- Data Source
  KAKENHI-PROJECT-18590096
[Presentation] Quantum chemical calculation of protein-ligand interaction2008
- Author(s)
  Nakanishi Isao
- Organizer
  XXth Iinternational Symposium of Medicinal Chemistry
- Place of Presentation
  Vienna, Austria
- Data Source
  KAKENHI-PROJECT-18590096
[Presentation] フラグメント分子軌道法による蛋白質-リガンド複合体の分極エネルギーの解析2007
- Author(s)
  仲西功
- Organizer
  日本薬学会第127年会
- Place of Presentation
  富山
- Data Source
  KAKENHI-PROJECT-18590096
[Presentation] フラグメント分子軌道法によるポリアラニン配座異性体の相対安定性の解析2007
- Author(s)
  浅田直也, 仲西功, D.G. Fedorov, 北浦和夫
- Organizer
  第1回分子科学討論会
- Place of Presentation
  仙台
- Year and Date
  2007-09-18
- Data Source
  KAKENHI-PROJECT-18590096
[Presentation] フラグメント分子軌道法を用いたcase in kinase 2aと阻害剤の相互作用解析2007
- Author(s)
  浅田直也, 仲西功, 北浦和夫
- Organizer
  第35回構造活性相関シンポジウム
- Place of Presentation
  京都
- Year and Date
  2007-11-15
- Data Source
  KAKENHI-PROJECT-18590096

1. KITAURA Kazuo (30132723)

# of Collaborated Projects: 3 results

# of Collaborated Products: 18 results
2. Fujii Nobutaka (60109014)

# of Collaborated Projects: 1 results

# of Collaborated Products: 3 results
3. OISHI Shinya (80381739)

# of Collaborated Projects: 1 results

# of Collaborated Products: 4 results
4. 大野浩章 (30322192)

# of Collaborated Projects: 1 results

# of Collaborated Products: 5 results

NAKANISHI Isao 仲西 功

仲西 功 ナカニシ イサオ

Research Projects

Research Products

Co-Researchers

Development of Novel Drug Discovery Technologies for Target Proteins with Elusive Molecular Basis

Principal Investigator

Project Period (FY)

Research Category

Research Field

Research Institution

Development of a method to discover high affinity ligands using molecular dynamics simulationPrincipal Investigator

Principal Investigator

Project Period (FY)

Research Category

Research Field

Research Institution

DEVELOPMENT OF MULTILEVEL FRAGMENT MOLECULAR ORBITAL METHOD

Principal Investigator

Project Period (FY)

Research Category

Research Field

Research Institution

Development of the prediction method of ligand binding affinity in SBDDPrincipal Investigator

Principal Investigator

Project Period (FY)

Research Category

Research Field

Research Institution

[Book] Detailed Electronic Structure Studies Revealing the Nature of Protein-Ligand Binding, in "The Fragment Molecular Orbital Method : Practical Applications to Large Molecular Systems",(D.G. Fedorov, K.Kitaura (Eds.))(Boca Raton)2009

Author(s)

Publisher

Data Source

[Journal Article] Synthesis of Jaspine B Regioisomers through Palladium-Catalyzed Stereoselective Tetrahydrofuran Formation: Insight into the Ligand Recognition of Sphingosine Kinases2018

Author(s)

Journal Title

DOI

Data Source

[Journal Article] Identification of Selective Inhibitors of Sphingosine Kinases 1 and 2 through a Structure-Activity Relationship Study of 4-epi-Jaspine B2017

Author(s)

Journal Title

DOI

Data Source

[Journal Article] Structure-Activity Relationship Study of 4-(Thiazol-5-yl)benzoic Acid Derivatives as Potent Protein Kinase CK2 Inhibitors2016

Author(s)

Journal Title

DOI

Data Source

[Journal Article] An Efficient Method to Evaluate Intermolecular Interaction Energies in Large Systems Using Overlapping Multicenter ONIOM and the Fragment Molecular Orbital Method.2012

Author(s)

Journal Title

DOI

Data Source

[Journal Article] Structure-based Design of Novel Potent CK2 Inhibitors with Phenyl-azole Scaffolds.2012

Author(s)

Journal Title

DOI

Data Source

[Journal Article] Subtle structural changes in tetrahydro- quinolines, a new class of nonsteroidal selective androgen receptor modulators, induce different functions.2012

Author(s)

Journal Title

DOI

Data Source

[Journal Article] Structure0based Design of Novel Potent CK2 Inhibitors with Phenyl-azole Scaffolds2012

Author(s)

Journal Title

Data Source

[Journal Article] A detailed thermodynamic profile of cyclopentyl and isopropyl derivatives binding to CK2 kinase.2011

Author(s)

Journal Title

DOI

Data Source

[Journal Article] Ligand Shape Emerges in Solvent Dipole Ordering Region at Ligand Binding Site of Protein2010

Author(s)

Journal Title

Data Source

[Journal Article] Ligand Shape Emerges in Solvent Dipole Ordering Region at Ligand Binding Site of Protein.2010

Author(s)

Journal Title

DOI

NAKANISHI Isao 仲西功

仲西功ナカニシイサオ