疎水相互作用を取り入れた薬物分子-タンパク質の相互作用の理論・計算解析と応用

トップ›研究者を探す›疎水相互作用を取り入れた薬物分子-タンパク質の相互作用の理論・計算解析と応用

疎水相互作用を取り入れた薬物分子-タンパク質の相互作用の理論・計算解析と応用

代表研究者	中馬寛
研究課題番号	KAKENHI-PROJECT-20590036
研究種目	基盤研究(C)
研究分野	生物系医歯薬学薬学物理系薬学
研究機関	徳島大学
研究期間開始年月日	2008/4/1
研究期間終了年度	2010
研究ステータス	完了 (2010/4/1)
配分額（合計）	4,680,000 (直接経費 :3,600,000、間接経費 :1,080,000)
配分額（履歴）	2010年度：1,040,000 (直接経費 :800,000、間接経費 :240,000) 2009年度：1,430,000 (直接経費 :1,100,000、間接経費 :330,000) 2008年度：2,210,000 (直接経費 :1,700,000、間接経費 :510,000)
キーワード	創薬理論計算化学定量的構造活性相関自由エネルギーの代表項による結合エネルギーの線形表現フラグメント型非経験的分子軌道法一般化Born法疎水相互作用エネルギー炭酸脱水酵素-阻害剤ノイラミニダーゼー抗インフルエンザ剤フラボノイド薬物-受容体相互作用エネルギー分配係数タンパク質の水和エネルギー HIV-1プロテアーゼ阻害剤炭酸脱水酵素阻害剤 log P 非経験的分子軌道法疎水相互作用チトクロームP450 HIV-1 プロテアーゼ電荷移動

研究成果

[学会発表] 薬をコンピューターでデザインする

中馬寛 2011

[雑誌論文] Density Functional Theory Study of Hydrogen Atom Abstraction from a Series of para-Substituted Phenols : Why is the Hammett Constant Able to Represent Radical Reaction Rates?

Tatsusada Yoshida, Koji Hirozumi, Masataka Harada, Seiji Hitaoka, Hiroshi Chuman 2011

[雑誌論文] Correlation Analyses on Binding Affinity of Substituted Benzenesulfonamides with Carbonic Anhydrase Using Ab Initio MO Calculations on Their Complex Structures (II)

Yohei Munei, Kazunori Shimamoto, Masataka Harada, Tatsusada Yoshida, Hiroshi Chuman 2011

[学会発表] A Novel QSAR Procedure Using Full Ab Initio MO Calculations on Ligand-Protein Complexs : Carbonic Anhydrase with Substituted Benzenesulfonamides

Yohei Munei, Seiji Hitaoka, Kazunori Shimamoto, Tatsusada Yoshida, Hiroshi Chuman 2010

[学会発表] Toward a New Age of Quantitative Structure-Activity Relationship : Linear Expression by Representative Energy terms

Hiroshi Chuman 2010

[雑誌論文] Correlation Analyses on Binding Affinity of Substituted Benzenesulfonamides with Carbonic Anhydrase Using ab Initio MO Calculations on Their Complex Structures

Tatsusda Yoshida, Yohei Munei, Seiji Hitaoka, Hiroshi Chuman 2010

[学会発表] Correlation Analyses on Binding Affinity of Sialic Acid Analogues with Influenza Virus Neuraminidase-1 Using Ab Initio MO Calculations on Their Complex Structures

Seiji Hitaoka, Hiroshi Matoba, Eri Kori, Masataka Harada, Tatsusada Yoshida, Hiroshi Chuman 2010

[学会発表] Toward a New Age of Quantitative Structure-Activity Relationship : Linear Expression by Representative Energy terms

Hiroshi Chuman 2010

[学会発表] Protein Inhibitors Using Full Ab Initio Molecular Orbital Calculations on Their Complex Structures with Protein

Hiroshi Chuman 2010

[学会発表] Molecular Modeling of Human Neuraminidase-1 : Structure-Activity Relation of Sialic Acid Analogs against Neuraminidases as Validation of Modeling

Seiji Hitaoka, Masataka Harada, Eri Kori, Hiroshi Matoba, Satoshi Kitao, Motiur Md.Rahman, Tatsusada Yoshida, Daisuke Tsuji, Takatsugu Hirokawa, Kouji Itou, Hiroshi Chuman 2010

[雑誌論文] Correlation Analyses on Binding Affinity of Sialic Acid Analogues with Influenza Virus Neuraminidase-1 Using ab Initio MO Calculations on Their Complex Structures

Seiji Hitaoka, Masataka Harada, Tatsusada Yoshida, Hiroshi Chuman 2010

[学会発表] 計算創薬の基礎(企業を牽引する計算科学高度技術者の育成)

中馬寛 2010

[学会発表] Hansch-Fujita法の分子論的解釈と分子科学計算を用いたenzymatic QSAR

中馬寛 2010

[雑誌論文] Assessment of Free Energy Expression in RISM Integral Equation Theory : Theoretical Prediction of Partition Coefficients Revisited

Seiichiro Ten-no, Jaewoon Jung, Hiroshi Chuman, Yukio Kawashima 2010

[学会発表] 非経験的分子軌道法計算による薬物-タンパク質複合体相互作用解析に基づく新しい定量的構造活性相関

中馬寛 2010

[学会発表] Comparative QSAR Analysis of a Series of Benzene Sulfonamide Inhibitors Using Ab Initio Fragment MO Calculation of Their Complex Structures with Carbonic Anhydrase

Tatsusada Yoshida, Yohei Munei, Koji Hirozumi, Hiroshi Chuman 2009

[学会発表] Expression and Molecular Dynamics Studies on Effect of Amino Acid Substitutions at Arg344 in Human Cathepsin A

Seiji Hitaoka, Eri Kori, Masataka Harada, Yoshito Kadota, Yasushi Horikawa, Tatsusada Yoshida, Kouji Itou, Hiroshi Chuman 2009

[雑誌論文] Novel Quantitative Structure-Activity Studies of HIV-1 Protease Inhibitors of the Cyclic Urea Type Using Descriptors Derived from Molecular Dynamics and Molecular Orbital Calculations

Tatsusada Yoshida, Fujita, Toshio, Hiroshi Chuman 2009

[学会発表] QSAR Study of Cyclic Urea Type HIV-1 Protease Inhibitors Using Ab Initio Fragment MO Calculation of Their Complex Structures with HIV-1 Protease

Hiroshi Chuman, Toshio Fujita, Seiji Hitaoka, Eri Kori, Tatsusada Yoshida 2009

[学会発表] Reprofiling the Hansch-Fujita Type of Classical QSAR Using Modern Molecular Calculations

中馬寛 2009

[図書] 遺伝子医学MOOK

吉田達貞, 中馬寛 2009

[雑誌論文] Quantitative Structure-Activity Relationship for Inhibition of CYP2B6 and CYP3A4 by Azole Compounds - Comparison with Their Binding Affinity

Daisuke Itokawa, Aiko Yamauchi, Hiroshi Chuman 2009

[図書] QSAR研究の最前(次世代創薬テクノロジー/実践:インシリコ創薬の最前線)NO.14

中馬寛、吉田達貞 2009

[学会発表] 非経験的フラグメント分子軌道法の定量的構造活性相関への応用

中馬寛 2009

[学会発表] Ab initio Fragment MO Study of Complexes between Influenza Neuraminidase-1 and Various Type of Sialic Acid Analogues

Seiji Hitaoka, Eri Kori, Masataka Harada, Tatsusada Yoshida, Hiroshi Chuman 2009

[学会発表] 新しいQSARの構築を目指して

中馬寛 2009

[雑誌論文] Expression and Molecular Dynamics Studies on Effect of Amino Acid Substitutions at Arg344 in Human Cathepsin A on the Protein Local Conformation

Tatsusada Yoshida, Yoshito Kadota, Seiji Hitaoka, Eri Kori, Hiroshi Chuman 2009

[学会発表] FMO法による亜鉛含有タンパク質阻害剤の定量的構造活性相関解析

中馬寛 2009

[学会発表] QSAR Study of Cyclic Urea Type HIV-1 Protease Inhibitors Using Ab Initio Fragment MO Calculation of Their Complex Structures with HIV-1 Protease

Hiroshi Chuman 2009

[学会発表] Reprofiling the HanschFujita Type of Classical QSAR Using Modern Molecular Calculations

Tatsusada Yoshida, Kazuya Nagaoka, Toshio Fujita, Hiroshi Chuman 2008

[学会発表] QSAR Study of Cyclic Urea Type HIV-1 Protease Inhibitors Using Ab Initio MO Calculation of Their Complex Structures with HIV-1 Protease

Hiroshi Chuman, Tatsusada Yoshida 2008

[雑誌論文] Simple computational models of type I/type II cells in Fas signaling-induced apoptosis

Noriaki Okazaki, Ryoji Asano, Takashi Kinoshita, Hiroshi Chuman 2008

[雑誌論文] Toward basic understanding of the partition coefficient log P and its application in QSAR

Hiroshi Chuman 2008

[図書] 薬学領域の機器分析学

中馬寛, 他 2008

[雑誌論文] Toward basic understanding of the partition coefficient log Pand its ap p lication in QSAR

Hiroshi Chuman 2008

[学会発表] Theoretical Consideration on Enzymatic QSAR ; Energy Decomposition Analysis of the Hammett Constant and QSAR of MMP-9 Inhibitors Using Ab Initio MO Calculations

Kazuya Nagaoka, Miku Oonishi, Tatsusada Yoshida, Hiroshi Chuman 2008

[学会発表] HIV-1プロテアーゼ-阻害剤複合体の分子軌道法計算に基づくQSAR

中馬寛 2008

[図書] 薬学領域の機器分析学

中馬寛 2008

[学会発表] Links between QSAR and Molecular Simulation

Hiroshi Chuman 2008

[学会発表] Reprofiling the Hansch-Fujita Type of Classical QSAR Using Modern Molecular Calculations

Hiroshi Chuman 2008

[学会発表] QSAR Study of Cyclic Urea Type HIV-1 Protease Inhibitors Using Ab Initio MO Calculation of Their Complex Structures with HIV-1 Protease

Hiroshi Chuman 2008

[学会発表] Links between QSAR and Molecular Simulation

Hiroshi Chuman 2008

[学会発表] Positive Feedback of Caspase Activation as a Possible Mechanism of Life-Death Decision in Fas Signaling-Induced Apoptosis

Noriaki Okazaki, Hiroshi Chuman 2008

[雑誌論文] QSAR Study of Cyclic Urea Type HIV-1 PR Inhibitors Using Ab Initio MO Calculation of Their Complex with HIV-1 PR

Tatsusada Yoshida, Kenji Yamagishi, Hiroshi Chuman 2008

[学会発表] 定量的構造活性相関と分子科学計算・シミュレーション

中馬寛 2008

[雑誌論文] Flavonoids as Substrates and Inhibitors of Myeloperoxidase : Molecular Actions of Aglycone and Metabolites

Yuko Shiba, Takashi Kinoshita, Hiroshi Chuman, Yutaka Taketani, Eiji Takeda, Yoji Kato, Michitaka Naito, Kyuichi Kawabata, Akari Ishisaka, Junji Terao, Yoshichika Kawai 2008