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論文一覧
公開件数:107件
No. 著者・共著者名 発表論文の標題 掲載誌名 巻号頁 出版日 ISSN DOI
1 Atsushi Kato, Izumi Nakagome, Shinpei Nakagawa, Kyoko Kinami, Isao Adachi, Sarah F. Jenkinson, Jerôme Désiré,Yves, Blériot,d Robert J. Nash, George W. J. Fleet, Shuichi Hirono
In silico analyses of essential interactions of iminosugars with the Hex A active site and evaluation of their pharmacological chaperone effects for Tay-Sachs disease
Organic & Biomolecular Chemistry
15/ 44, 9297-9304
2017/11

10.1039/c7ob02281f
2 Jun Koseki, Hiroaki Gouda, Shuichi Hirono
Gibbs Free Energy of Hydrolytic Water Molecule in Acyl-Enzyme Intermediates of a Serine Protease: A Potential Application for Computer-Aided Discovery of Mechanism-Based Reversible Covalent Inhibitors
Chem. Pharm. Bull.
65/ 10, 889-892
2017/10


3 Daichi Hayakawa, Noriyuki Yamaotsu, Izumi Nakagome, Shin-ichiro Ozawa, Tomoki Yoshida, and Shuichi Hirono
In silico analyses of the effects of a point mutation and a pharmacological chaperone on the thermal fluctuation of phenylalanine hydroxylase
Biophysical Chemistry
228/ 9, 47-54
2017/09

doi: 10.1016/j.bpc.2017.06.014
4 Keishi Yamasaki, Saya Hyodo, Kazuaki Taguchi, Shigeyuki Miyamura, Noriyuki Yamaotsu, Shuichi Hirono, Victor Tuan Giam Chuang, Hakaru Seo, Toru Maruyama, Masaki Otagiri
Long chain fatty acids alter the interactive binding of ligands to the two principal drug binding sites of human serum albumin
PLoS One
12/ 6, e0180404
2017/06

doi: 10.1371/journal.pone.0180404
5 Hisashi Mori, Ryogo Wada, Satoyuki Takahara, Yoshikazu Horino, Hironori Izumi, Tetsuya Ishimoto, Tomoyuki Yoshida, Mineyuki Mizuguchi, Takayuki Obita, Hiroaki Gouda, Shuichi Hirono, Naoki Toyooka
A novel serine racemase inhibitor suppresses neuronal over-activation in vivo
Bioorganic & Medicinal Chemistry
25/ 14, 3736-3745
2017/05


6 Watanabe Y., Fukuyoshi S., Kato K., Hiratsuka M., Yamaotsu N., Hirono S., Gouda H., Oda A.
Investigation of substrate recognition for cytochrome P450 1A2 mediated by water molecules using docking and molecular dynamics simulations.
Journal of Molecular Graphics and Modelling
74, 326-336
2017/04

doi: 10.1016/j.jmgm.2017.04.006
7 Harutoshi Kato, Noriyuki Yamaotsu, Norihiko Iwazaki, Shigeaki Okamura, Toshiyuki Kume, Shuichi Hirono
Precise Prediction of Activators for the Human Constitutive Androstane Receptor using Structure-Based Three-Dimensional Quantitative Structure–Activity Relationship Methods
Drug Metab. Pharmacokinet.
32/ 3, 179-188
2017/02

doi: 10.1016/j.dmpk.2017.02.001
8 Tomoko Koyama, Noriyuki Yamaotsu, Izumi Nakagome, Shin-ichiro Ozawa, Tomoki Yoshida, Daichi Hayakawa, Shuichi Hirono
Multi-step virtual screening to develop selective DYRK1A inhibitors
Journal of Molecular Graphics and Modelling
72, 229-239
2017/01

doi: 10.1016/j.jmgm.2017.01.014
9 Jun Koseki, Hiroaki Gouda, Shuichi Hirono
Molecular orbital study of the formation of intramolecular hydrogen bonding of a ligand molecule in a protein aromatic hydrophobic pocket
Chem. Pharm. Bull.
64/ 7, 1031-1035
2016/07

doi: 10.1248/cpb.c16-00126
10 Yurie Watanabe, Shuichi Fukuyoshi, Masahiro Hiratsuka, Noriyuki Yamaotsu, Shuichi Hirono, Ohgi Takahashi, Akifumi Oda
Prediction of three-dimensional structures and structural flexibilities of wild-type and mutant cytochrome P450 1A2 using molecular dynamics simulations
Journal of Molecular Graphics and Modelling
68, 48-56
2016/07

doi: 10.1016/j.jmgm.2016.06.006
11 Shuichi Fukuyoshi, Masaharu Kometani, Yurie Watanabe, Masahiro Hiratsuka, Noriyuki Yamaotsu, Shuichi Hirono, Noriyoshi Manabe, Ohgi Takahashi, Akifumi Oda
Molecular Dynamics Simulations to Investigate the Influences of Amino Acid Mutations on Protein Three-Dimensional Structures of Cytochrome P450 2D6.1, 2, 10, 14A, 51, and 62
PLoS One
11/ 4, e0152946
2016/04

doi: 10.1371/journal.pone.0152946
12 山﨑 広之, 小関 準, 西端 芳彦, 広野 修一
タンパク-リガンド複合体の芳香性クラスターの分類及び相互作用への寄与解析
薬学雑誌
136/ 1, 97-99
2016/01


13 Atsushi Kato, Izumi Nakagome, Kasumi Sato, Arisa Yamamoto, Yuki Hirokami, Isao Adachi, Robert J. Nash, Yoshihiro Natori, Toshihiro Sakuma, Yasuka Watanabe, Tatsushi Imahori, Keisuke Omoto, Yuichi Yoshimura, Hiroki Takahata, Shuichi Hirono
Docking study and biological evaluation of pyrrolidine-based iminosugars as pharmacological chaperones for Gaucher disease
Organic & Biomolecular Chemistry
14/ 3, 1039-1048
2016/01


14 Masumi Katane, Shota Yamada, Go Kawaguchi, Mana Chinen, Maya Matsumura, Takemi Ando, Issei Doi, Kazuki Nakayama, Yuusuke Kaneko, Satsuki Matsuda, Yasuaki Saitoh, Tetsuya Miyamoto, Masae Sekine, Noriyuki Yamaotsu, Shuichi Hirono, Hiroshi Homma
Identification of Novel d-Aspartate Oxidase Inhibitors by in Silico Screening and Their Functional and Structural Characterization in Vitro
J. Med. Chem.
58/ 18, 7328-7340
2015/09


15 Hayato Nakano, Akihiro Sugawara, Tomoyasu Hirose, Hiroaki Gouda, Shuichi Hirono, Satoshi Omura, Toshiaki Sunazuka
An architectonic macrolide library based on a C2-symmetric macrodiolide toward pharmaceutical compositions
Tetrahedron
71/ 37, 6569-6579
2015/09


16 Sugawara A, Maita N, Gouda H, Yamamoto T, Hirose T, Kimura S, Saito Y, Nakano H, Kasai T, Nakano H, Shiomi K, Hirono S, Watanabe T, Taniguchi H, Omura S, Sunazuka T.
Creation of customised bioactivity within a 14-membered macrolide scaffold: design, synthesis, and biological evaluation using a family-18 chitinase
J. Med. Chem.
58/ 12, 4984-4997
2015/06


17 Yoshida T, Yamashita K, Watanabe M, Koshizuka Y, Kuraya D, Ogura M, Asahi Y, Ono H, Emoto S, Mizukami T, Kobayashi N, Shibasaki S, Tomaru U, Kamachi H, Matsushita M, Shiozawa S, Hirono S, Todo SMasae Sekine, Noriyuki Yamaotsu, Shuichi Hirono, Hiroshi Homma
The Impact of c-Fos/Activator Protein-1 Inhibition on Allogeneic Pancreatic Islet Transplantation
American Journal of Transplantation
15/ 10, 2565-2575
2015/05


18 Atsushi Kato , Zhao-Lan Zhang , Hong-Yao Wang , Yue-Mei Jia , Chu-Yi Yu , Kyoko Kinami , Yuki Hirokami , Yutaro Tuji , Isao Adachi , Robert J Nash , George W. J. Fleet , Jun Koseki , Izumi Nakagome , Shuichi Hirono
Design and Synthesis of Labystegines, Hybrid Iminosugars from LAB and Calystegine, as Inhibitors of Intestinal alpha-Glucosidases: Binding Conformation and Interaction for ntSI
J. Org. Chem.
80/ 9, 4501-4515
2015/05


19 Li G, Nakagome, I, Hirono S, Itoh T, Fujiwara R
Inhibition of adenosine deaminase (ADA)-mediated metabolism of cordycepin by natural substances
Pharma Res Per
3/ 2, e00121:1-11
2015/03


20 Nagase H, Nakajima R, Yamamoto N, Hirayama S, Iwai T, Nemoto T, Gouda H, Hirono S, Fujii H
Transformation of naltrexone into mesembrane and investigation of the binding properties of its intermediate derivatives to opioid receptors
Bioorganic & Medicinal Chemistry
23/ 3, 439-448
2015/02


21 Handa K, Nakagome I, Yamaotsu N, Gouda H, Hirono S
Quantitative Structure–Activity Relationship Analysis for Human Pregnane X Receptor for the Prediction of CYP3A4 Induction in Human Hepatocytes: Structure-Based Comparative Molecular Field Analysis
J Pharm Sci
104/ 1, 223-232
2015/01


22 Watanabe Y, Kitazawa S, Fujii H, Nemoto T, Hirayama S, Iwai T, Gouda H, Hirono S, Nagasea H
Design, synthesis, and structure-activity relationship of novel opioid κ receptor selective agonists: α-Iminoamide derivatives with an azabicyclo[2.2.2]octene skeleton
Bioorganic & Medicinal Chemistry Letters
24/ 21, 4980-4983
2014/11


23 Hirayama S, Wada N, Kuroda N, Iwai T, Yamaotsu N, Hirono S, Fujii H, Nagase H
Synthesis of a novel universal opioid receptor agonist with the 1,3,5-trioxazatriquinane skeleton and its pharmacologies
Bioorg Med Chem Lett
24/ 20, 4895-4898
2014/10


24 Mori H, Wada R, Li J, Ishimoto T, Mizuguchi M, Obita T, Gouda H, Hirono S, Toyooka N
In silico and Pharmacological Screenings Identify Novel Serine Racemase Inhibitors
Bioorganic & Medicinal Chemistry Letters
24/ 16, 3732-373
2014/08


25 Nagase H, Nakajima R, Yamamoto N, Hirayama S, Iwai T, Nemoto T, Gouda H, Hirono S, Fujii H
Design and synthesis of quinolinopropellane derivatives with selective d opioid receptor agonism
Bioorganic & Medicinal Chemistry Letters
24/ 13, 2851-2854
2014/07


26 Kobayashi K, Takahashi O, Hiratsuka M, Yamaotsu N, Hirono S, Watanabe Y, Oda A
Evaluation of Influence of Single Nucleotide Polymorphisms in Cytochrome P450 2B6 on Substrate Recognition Using Computational Docking and Molecular Dynamics Simulation
PLoS One
9/ 5, e96789
2014/05


27 Kato A,Nakagome I,Nakagawa S,Koike Y,Nash R J,Adachi I,Hirono S
Docking and SAR studies of calystegines: Binding orientation and influence on pharmacological chaperone effects for Gaucher’s disease
Bioorg Med Chem
22/ 8, 2435–2441
2014/04


28 Handa K, Nakagome I, Yamaotsu N, Gouda H, Hirono S
In Silico Study on the Inhibitory Interaction of Drugs with Wild-type CYP2D6.1 and the Natural Variant CYP2D6.17
Drug Metab. Pharmacokinet.
29/ 1, 52-60
2014/02


29 Sato H, Chuang VTG, Yamasaki K, Yamaotsu N, Watanabe H, Nagumo K, Anraku M, Kadowaki D, Ishima Y, Hirono S, Otagiri M, Maruyama T
Differential Effects of Methoxy Group on the Interaction of Curcuminoids with Two Major Ligand Binding Sites of Human Serum Albumin
PLoS One
9/ 2, e87919:1-12
2014/02


30 Villeneuve M, Kawai M, Horiuchi K, Watanabe M, Aoyagi Y, Hitotsuyanagi Y, Takeya K, Gouda H, Hirono S, Minnikin DE
Conformational folding of mycobacterial methoxy- and ketomycolic acids facilitated by α-methyl trans-cyclopropane groups rather than cis-cyclopropane units
Microbiology
159/ 11, 2405-2415
2013/11


31 Wakasugi M, Gouda H, Hirose T, Sugawara A, Yamamoto T, Shiomi K, Sunazuka T, Ōmura S, Hirono S
Human acidic mammalian chitinase as a novel target for anti-asthma drug design using in silico screening
Bioorganic & Medicinal Chemistry
21/ 11, 3214-3220
2013/11


32 Hirose T, Maita N, Gouda H, Koseki J, Yamamoto T, Sugawara A, Nakano H, Hirono S, Shiomi K, Watanabe T, Taniguchi H, Sharpless KB, Ōmura S, Sunazuka T
Observation of the controlled assembly of preclick components in the in situ click chemistry generation of a chitinase inhibitor
Proc Natl Acad Sci U S A
110, 15892-15897
2013/08


33 Handa K, Nakagome I, Yamaotsu N, Gouda H, Hirono S
Three-dimensional Quantitative Structure-Activity Relationship Analysis of Inhibitors of Human and Rat Cytochrome P4503A Enzymes
Drug Metab. Pharmacokinet.
28/ 4, 345-355
2013/08


34 Katane M, Matsuda S, Saitoh Y, Sekine M, Furuchi T, Koyama N, Nakagome I, Tomoda H, Hirono S, Homma H
The antiviral drug acyclovir is a slow-binding inhibitor of (D)-amino acid oxidase
Biochemistry
52/ 33, 5665-5674
2013/07


35 Katane M, Osaka N, Matsuda S, Maeda K, Kawata T, Saitoh Y, Sekine M, Furuchi T, Doi I, Hirono S, Homma H
Identification of novel D-amino acid oxidase inhibitors by in silico screening and their functional characterization in vitro
J. Med. Chem.
56/ 5, 1894-1907
2013/05


36 Minehira D, Takeda D, Urata H, Kato A, Adachi I, Wang X, Matsuya Y, Sugimoto K, Takemura M, Endo S, Matsunaga T, Hara A, Koseki J, Narukawa K, Hirono S, Toyooka N
Rational Design and Synthesis of 4-substituted 2-pyridin-2-ylamides with Inhibitory Effects on SH2 domain-containing inositol 5'-phosphatase 2 (SHIP2)
Euro. J. Med. Chem.
62, 649-660
2013/02


37 Yanagisawa M, Sugiya M, Iijima H, Nakagome I, Hirono S, Tsuda T
Genistein and daidzein,typical soy isoflavones, inhibit TNF-α-mediated downregulation of adiponectin expression via different mechanisms in 3T3-L1 adipocytes
Mol. Nutr. Food Res.
56/ 12, 1783–1793
2012/12


38 Kato A, Hayashi E, Miyauchi S, Adachi I, Imahori T, Natori Y, Yoshimura Y, Nash RJ, Shimaoka H, Nakagome I, Koseki J, Hirono S, Takahata H
α-1-C-butyl-1,4-dideoxy-1,4-imino-l-arabinitol as a second-generation iminosugar-based oralα -glucosidase inhibitor for improving postprandial hyperglycemia
J Med Chem
55/ 23, 10347-10362
2012/12


39 Ohashi Y, Iijima H, Yamaotsu N, Yamazaki K, Okamura M, Sugimoto K, Hirono S, Dan S, Yamori T
513 Development of a Novel Inhibitor of ADP-Ribosylation Factor 1 (Arf1) That Has Potential for Cancer Therapy
Eur J Cancer
48/ Suppl. 6, 158
2012/11


40 Ohashi M, Nakagome I, Kasuga J, Nobusada H, Matsuno K, Makishima M, Hirono S, Hashimoto Y, Miyachi H
Design, synthesis and in vitro evaluation of a series of a-substituted phenylpropanoic acid PPARγ agonists to further investigate the stereochemistry-activity relationship
Bioorg Med Chem.
20/ 21, 6375-6383
2012/10


41 Fujii H, Nakajima R, Akiyama J, Yamamoto N, Hirayama S, Nemoto T, Gouda H, Hirono S, Nagase H
Synthesis of new opioid derivatives with a propellane skeleton and their pharmacologies: Part 3, novel propellane derivatives with pentacyclic skeletons.
Bioorg. Med. Chem. Lett.
22/ 24, 7697-7701
2012/10


42 Fujii H, Imaide S, Hirayama S, Nemoto T, Gouda H, Hirono S, Nagase H
Essential structure of opioid κ receptor agonist nalfurafine for binding to the κ receptor 3: Synthesis of decahydro(iminoethano)phenanthrene derivatives with an oxygen functionality at the 3-position and their pharmacologies
Bioorg. Med. Chem. Lett.
22/ 24, 7711-7714
2012/10


43 Nagase H, Imaide S, Yamada T, Hirayama S, Nemoto T, Yamaotsu N, Hirono S, Fujii H
Essential Structure of Opioid κ Receptor Agonist Nalfurafine for Binding to κ Receptor 1: Synthesis of Decahydroisoquinoline Derivatives and Their Pharmacologies
Chem Pharm Bull
60/ 8, 945-948
2012/08


44 Ishikawa T, Hirano H, Saito H, Sano K, Ikegami Y, Yamaotsu N, Hirono S
Quantitative Structure-Activity Relationship (QSAR) Analysis to Predict Drug-Drug Interactions of ABC Transporter ABCG2
Mini-Rev Med Chem
12/ 6, 7697-7701
2012/06


45 Nagase H, Akiyama J, Nakajima R, Hirayama S, Nemoto T, Gouda H, Hirono S, Fujii H
Nagase H, Akiyama J, Nakajima R, Hirayama S, Nemoto T, Gouda H, Hirono S, Fujii H Synthesis of new opioid derivatives with a propellane skeleton and their pharmacology. Part 2: Propellane derivatives with an amide side chain
Bioorg. Med. Chem. Lett.
22/ 8, 2775–2779
2012/04


46 Hiroaki Gouda, Yutaka Kobayashi, Takeshi Yamada, Tetsuya Ideguchi, Akihiro Sugawara, Tomoyasu Hirose, Satoshi Ōmura, Toshiaki Sunazuka, Shuichi Hirono
Three-Dimensional Solution Structure of Bottromycin A2: A Potent Antibiotic Active against Methicillin-Resistant Staphylococcus aureus and Vancomycin-Resistant Enterococci
Chem Pharm Bull
60/ 2, 169-171
2012/02


47 Ohashi Y, Iijima H, Yamaotsu N, Yamazaki K, Sato S, Okamura M, Sugimoto K, Dan S, Hirono S, Yamori T
AMF-26, a Novel Inhibitor of the Golgi System, Targeting ADP-ribosylation Factor 1 (Arf1) with Potential for Cancer Therapy
J Biol Chem
287/ 6, 3885-3897
2012/02


48 Daisuke Minehira, Daisuke Takeda, Hirokazu Urata, Atsushi Kato, Isao Adachi, Xu Wang, Yuji Matsuya, Kenji Sugimoto, Mayuko Takemura, Satoshi Endo, Toshiyuki Matsunaga, Akira Hara, Jun Koseki, Kayo Narukawa, Shuichi Hirono, Naoki Toyooka
Design, synthesis, and biological evaluation of novel (1-thioxo-1,2,3,4- tetrahydro-β-carbolin-9-yl) acetic acids as selective inhibitors for AKR1B1
Bioorganic & Medicinal Chemistry
20/ 1, 356-367
2012/01


49 Kato A, Miyauchi S, Kato N, Nash RJ, Yoshimura Y, Nakagome I, Hirono S, Takahata H, Adachi I
Docking and SAR studies of D- and L-isofagomine isomers as human β-glucocerebrosidase inhibitors
Bioorg Med Chem
19/ 11, 3558-3568
2011/11


50 Akihiro Sugawara, Akito Sueki, Tomoyasu Hirose, Kenichiro Nagai, Hiroaki Gouda, Shuichi Hirono, Hideaki Shima, Kiyoko S. Akagawa, Satoshi Ōmura, Toshiaki Sunazuka
Novel 12-membered non-antibiotic macrolides from erythromycin A; EM900 series as novel leads for anti-inflammatory and/or immunomodulatory agents
Bioorg Med Chem Lett
21/ 11, 3373–3376
2011/11


51 Ohta K, Goto T, Fujii S, Kawahata M, Oda A, Ohta S, Yamaguchi K, Hirono S, Endo Y
Crystal structure, docking study and structure-activity relationship of carborane- containing androgen receptor antagonist 3- (12-hydroxymethyl-1,12-dicarba-closo- dodecaboran-1-yl)benzonitrile 
Bioorganic & Medicinal Chemistry
19/ 11, 3540-3548
2011/11


52 J.Koseki, Y.Kita, M.Tachikawa
Molecular Dynamics Simulation for Irreversibility of Green Fluorescent Protein before and after Photoactivation
Chemistry Letters
40, 476-477
2011/10


53 Ban S, Kasuga J, Nakagome I, Nobusada H, Takayama F, Hirono S, Kawasaki H, Hashimoto Y, Miyachi H
Structure-based design, synthesis, and nonalcoholic steatohepatitis (NASH)-preventive effect of phenylpropanoic acid peroxisome proliferator-activated receptor (PPAR) α-selective agonists
Bioorg Med Chem
19/ 10, 3183-3191
2011/10


54 J.Koseki, Y.kita, S.Hiraoka, U.Nagashima, M.Tachikawa
Role of CH-pi interaction energy in self-assembled gear-shaped amphiphile molecules: correlated ab initio molecular orbital and density functional theory study
Theor. Chem. Acc.
130, 1055-1059
2011/09


55 Ikeda R, Yanagisawa M, Takahashi N, Kawada T, Kumazawa S, Yamaotsu N, Nakagome I, Hirono S, Tsuda T
Brazilian propolis-derived components inhibit TNF-α-mediated downregulation of adiponectin expression via different mechanisms in 3T3-L1 adipocytes
Biochim Biophys Acta
1810/ 7, 695-703
2011/07


56 Yamaotsu N, Hirono S
3D-Pharmacophore Identification for κ-Opioid Agonists Using Ligand-Based Drug-Design Techniques
Top Curr Chem
299, 277-307
2011/02


57 Kato A, Kobayashi K, Narukawa K, Minoshima Y, Adachi I, Hirono S, Nash RJ
6,7-Dihydroxy-4-phenylcoumarin as Inhibitor of Aldose Reductase 2
Bioorg Med Chem Lett
20/ 19, 5630-5633
2010/10


58 Katane M, Saitoh Y, Hanai T, Sekine M, Furuchi T, Koyama N, Nakagome I, Tomoda H, Hirono S, Homma H
Thiolactomycin Inhibits D-aspartate Oxidase: a Novel Approach to Probing the Active Site Environment
Biochimie
92/ 10, 1371-1378
2010/10


59 Gouda H, Sunazuka T, Hirose T, Iguchi K, Yamaotsu N, Sugawara A, Noguchi Y, Saito Y, Yamamoto T, Watanabe T, Shiomi K, Ōmura S, Hirono S
NMR spectroscopy and computational analysis of interaction between Serratia marcescens chitinase B and a dipeptide derived from natural-product cyclopentapeptide chitinase inhibitor argifin 
Bioorg Med Chem
18/ 16, 5835-5844
2010/08


60 Nagase H, Imaide S, Tomatsu M, Hirayama S, Nemoto T, Sato N, Nakajima M, Nakao K, Mochizuki H, Gouda H, Hirono S, Fujii H
Investigation of Beckett-Casy model 3: synthesis of novel naltrexone derivatives with contracted and expanded D-rings and their pharmacology
Bioorganic & Medicinal Chemistry Letter
20/ 12, 3801-3804
2010/06


61 Yamaotsu N, Fujii H, Nagase H, Hirono S
Identification of the three-dimensional pharmacophore of κ-opioid receptor agonists
Bioorg Med Chem
18/ 12, 4446-4452
2010/06


62 Villeneuve M, Kawai M, Watanabe M, Aoyagi Y, Hitotsuyanagi Y, Takeya K, Gouda H, Hirono S, Minnikin D E, Nakahara H
Differential conformational behaviors of α-mycolic acids in Langmuir monolayers and computer simulations
Physics of Lipids
163, 569−579
2010/06


63 Nagase H, Watanabe A, Nemoto T, Yamaotsu N, Hayashida K, Nakajima M, Hasebe K, Nakao K, Mochizuki H, Hirono S, Fujii H
Drug design and synthesis of a novel κ opioid receptor agonist with an oxabicyclo[2.2.2]octane skeleton and its pharmacology
Bioorg Med Chem Lett
20/ 1, 121-124
2010/01


64 小田彰史,小林佳奈,高橋央宜,山乙教之,広野修一
ブラウン動力学法によるタンパク質-リガンド複合体予測構造の評価.インフルエンザノイラミニダーゼと阻害剤の複合体のシミュレーション
東北薬科大学研究誌
56, 75-80
2009/12


65 Oda A, Yamaotsu N, Hirono S
Evaluation of the searching abilities of HBOP and HBSITE for binding pocket detection
J Comput Chem
30/ 16, 2728-2737
2009/12


66 Nakamura T, Yamaguchi A, Kondo H, Watanabe H, Kurihara T, Esaki N, Hirono S, Tanaka S
Roles of K151 and D180 in L-2-Haloacid dehalogenase from Pseudomonas sp. YL:Analysis by molecular dynamics and Ab Initio fragment molecular orbital calculations
J Compt Chem
30/ 16, 2625-2634
2009/12


67 渡辺悦郎,楠原洋之,杉山雄一,山乙教之,広野修一
Organic anion transporting polypeptide 1B1(OATP1B1), organic anion transporting polypeptide 1B3(OATP1B3)の基質を用いたファーマコフォア解析、三次元定量的構造活性相関
薬理と治療
37/ Suppl.1, S15-S19
2009/12


68 合田浩明,広野修一
MM-PBSA法を用いた精密結合自由エネルギー計算
SAR News
17, 40800
2009/10


69 広野修一,合田浩明
in silico 創薬技術に基づくSBDDの実際
蛋白質核酸酵素
54/ 12, 1590-1597
2009/09


70 Gouda H, Terashima S, Iguchi K, Sugawara A, Saito Y, Yamamoto T, Hirose T, Shiomi K, Sunazuka T, Omura S, Hirono S
Molecular modeling of human acidic mammalian chitinase in complex with the natural-product cyclopentapeptide chitinase inhibitor argifin
Bioorg Med Chem
17/ 17, 6270-6278
2009/09


71 Kasuga J, Oyama T, Nakagome I, Aoyama A, Sako K, Makishima M, Hirono S, Morikawa K, Hashimoto Y, Miyachi H
Design and synthesis of peroxisome proliferator-activated receptor(PPAR)delta agonists and its implication to the driving force to elicit PPAR delta selectivity
薬学雑誌
129/ 6, 709-718
2009/06


72 Nagase H, Osa Y, Nemoto T, Fujii H, Imai M, Nakamura T, Kanemasa T, Kato A, Gouda H, Hirono S
Design and synthesis of novel delta opioid receptor agonists and their pharmacologies
Bioorg Med Chem Lett
19/ 10, 2792-2795
2009/05


73 Iwatsuki M, Koizumi Y, Gouda H, Hirono S, Tomoda H, Omura S
Lys17 in the 'lasso' Peptide lariatin A is responsible for anti-mycobacterial activity
Bioorg Med Chem Lett
19/ 10, 2888-2890
2009/05


74 Gouda H, Sunazuka T, Iguchi K, Sugawara A, Hirose T, Noguchi Y, Saito Y, Yanai Y, Yamamoto T, Watanabe T, Shiomi K, Omura S, Hirono S
Computer-aided rational molecular design of argifin-derivatives with increased inhibitory activity against chitinase B from Serratia marcescens
Bioorg Med Chem Lett
19/ 10, 2630-2633
2009/05


75 Yasuo K, Yamaotsu N, Gouda H, Tsujishita H, Hirono S
Structure-based CoMFA as a predictive model - CYP2C9 inhibitors as a test case
J Chem Inf Model
49/ 4, 853-864
2009/04


76 Shimamura H,Gouda H,Nagai K,Hirose T,Ichioka M,Furuya Y,Kobayashi Y,Hirono S,Sunazuka T,Omura S
Structure determination and total synthesis of bottromycin A2: a potent antibiotic against MRSA and VRE
Angew Chem,Int Ed
48/ 5, 914-917
2009/01


77 広野修一,中込 泉
Ligand-Based Drug Designにおける3D-QSAR-有機カチオントランスポーター1リガンドの三次元ファーマコフォア解析と結合部位モデリング-
生物工学会誌
86/ 12, 600-603
2008/12


78 Oda A,Yamaotsu N,Hirono S,Takahashi O
Brownian dynamics simulations of a wild type and mutants of bovine pancreatic trypsin inhibitors
Biol Pharm Bull
31/ 12, 2182-2186
2008/12


79 Nagase H,Yamamoto N,Nemoto T,Yoza K,Kamiya K,Hirono S,Momen S,Izumimoto N,Hasebe K,Mochizuki H,Fujii H
Synthesis of a stable iminium salt and propellane derivatives
J Org Chem
73/ 20, 8093-8096
2008/10


80 Yamaotsu N,Oda A,Hirono S
Determination of ligand-binding sites on proteins using long-range hydrophobic potential
Biol Pharm Bull
31/ 8, 1552-1558
2008/08


81 Lohitnavy M,Lu Y,Lohitnavy O,Chubb LS,Hirono S,Yang RSH
A possible role of multidrug resistance-associated protein 2 (Mrp2) in hepatic excretion of PCB126, an environmental contaminant: PBPK/PD modeling
Toxicol Sci
104/ 1, 27-39
2008/07


82 Aikawa Y,Morimoto K,Yamamoto T,Chaki H,Hashiramoto A,Narita H,Hirono S,Shiozawa S
Treatment of arthritis with a selective inhibitor of c-Fos/activator protein-1
Nat Biotechnol
26/ 7, 817-823
2008/07


83 Fujimoto T,Matsushita Y,Gouda H,Yamaotsu N,Hirono S
In silico multi-filter screening approaches for developing novel β-secretase inhibitors
Bioorg Med Chem Lett
18/ 9, 2771-2775
2008/05


84 広野修一,土田圭一,相川幸彦
In Silico 創薬技術に基づくStructure-Based Drug Design (SBDD)の実際
ファルマシア
44/ 4, 327-332
2008/04


85 Gouda H,Yanai Y,Sugawara A,Sunazuka T,Omura S,Hirono S
Computational analysis of the binding affinities of the natural-product cyclopentapeptides argifin and argadin to chitinase B from Serratia marcescens
Bioorg Med Chem
16/ 7, 3565-3579
2008/04


86 Taku Fujimoto, Yasuo Matsushita, Hiroaki Gouda, Noriyuki Yamaotsu, Shuichi Hirono
In silico multi-filter screening approaches for developing novel b-secretase inhibitors
Bioorganic & Medicinal Chemistry Letter, Vol.18, No.9
2771-2775
2008/04


87 Manupat Lohitnavy, Yasong Lu, Ornrat Lohitnavy, Laura S. Chubb, Shuichi Hirono, Raymond S. H. Yang
A Possible Role of Multidrug-Resistance-Associated Protein 2 (Mrp2) in Hepatic Excretion of PCB126, an Environmental Contaminant: PBPK/PD Modeling
Toxicological Sciences, Advance Access published on February 14,

2008/02


88 ◎Hiroaki Gouda, Yuichi Yanai, Akihiro Sugawara, Toshiaki Sunazuka, Satoshi Omura, and Shuichi Hirono
Computational analysis of the binding affinities of the natural-product cyclopentapeptides argifin and argadin to chitinase B from Serratia marcescens
Bioorganic & Medicinal Chemistry, Vol.16
3565-3579
2008/02


89 ◎Villeneuve M. Kawai M. Watanabe M. Aoyagi Y. Hitotsuyanagi Y. Takeya K. Gouda H. Hirono S. Minnikin DE. Nakahara H.
Conformational behavior of oxygenated mycobacterial mycolic acids from Mycobacterium bovis BCG
Biochimica et Biophysica Acta. Vol.1768 No.7
1717-1726
2007/07


90 ◎Kasuga J., Nakagome I., Aoyama A., Sako K., Ishizawa M., Ogura M., Makishima M., Hirono S., Hashimoto Y. Miyachi H.
Design, Synthesis, and evaluation of potent, structurally novel peroxisome proliferator-activated receptor(PPAR)d-Selective agonists
Bioorganic & Medicinal Chemistry Vol.15
5177-5190
2007/01


91 ◎Gouda H, Sunazuka T, Yoshida K, Sugawara A, Sakoh Y, Omura S, Hirono S
Three-dimensional solution structure of EM703 with potent promoting activity of monocyte-to-macrophage differentiation
Bioorganic & Medicinal Chemistry Letters Vol.16 No.9
2496-2499
2006/09


92 ◎Yaguchi S, Fukui Y, Koshimizu I, Yoshimi H, Matsuo T, Gouda H, Hirono S, Yamazaki K, Yamori T.
A novel phosphatidylinositol-3-kinase inhibitor, ZATK474, with potent antitumor activity and low toxicity
J. the National Cancer Institute Vol.98 No.8
545-556
2006/08


93 ◎Iwatsuki M, Tomoda H, Uchida R, Gouda H, Hirono S, Omura S.
Lariatins, Antimycobacterial Peptides Produced by Rhodococcus sp. K101-B0171, Have a Lasso Structure
J. Am. Chem. Soc. Vol.128 No.23
7486-7491
2006/07


94 ◎Tsuchida K, Chaki H, Takakura T, Kotsubo H, Tanaka T, Aikawa Y, Shiozawa S, Hirono S
Discovery of Nonpeptidic Small-Molecule AP-1 Inhibitors: Lead Hopping Based on Three-Dimensional Pharmacophore Model
J Med Chem Vol.49 No.1
80-91
2006/01


95 ◎Oda A, Tsuchida K, Takakura T, Yamaotsu N, Hirono S
Comparison of Consensus Scoring Strategies for Evaluating Computational Models of Protein-Ligand Complexes
J Chem Inf Model vol.46 No.1
380-391
2006/01


96 ◎Ma SF, Anraku M, Iwao Y, Yamasaki K, Kragh-Hansen U, Yamaotsu N, Hirono S, Ikeda T, Otagiri M
HYDROLYSIS OF ANGIOTENSIN II RECEPTOR BLOCKER PRODRUG OLMESARTAN MEDOXOMIL BY HUMAN SERUM ALBUMIN AND IDENTIFICATION OF ITS CATALYTIC ACTIVE SITES
Drug Metab Dispos vol.33 No.12
1911-1919
2005/12


97 ◎Gouda H, Sunazuka T, Ui H, Handa M, Sakoh Y, Iwai Y, Hirono S, Ōmura S
Stereostructure of luminamicin, an anaerobic antibiotic, via molecular dynamics, NMR spectroscopy, and the modified Mosher method
Proc. Natl. Acad. Sci. U.S.A. Vol.102 No.51
18286-18291
2005/10


98 ◎Osa Y, Hikima Y, Sato Y, Takino K, Ida Y, Hirono S, Nagase H
Covenient Synthesis of Oxazolidinones by the Use of Halomethyloxirane, Primary Amine, and Carbonate Salt
J Org Chem. Vol.70 No.14
5737-5740
2005/10


99 ◎Oda A, Yamaotsu N, Hirono S
New AMBER Force Field Parameters of Heme Iron for Cytochrome P450s Determined by Quantum Chemical Calculations of Simplified Models
J Comput Chem vol.26 No.8
818-826
2005/06


100 ◎Hirono S, Nakagome I, Imai R, Maeda K, Kusuhara H, Sugiyama Y
Estimation of the Three-Dimensional Pharmacophore of Ligands for Rat Multidrug- Resistance-Associated Protein 2 using Ligand-Based Drug Design Techniques
Pharm Res Vol.22 No.2
260-269
2005/02


101 ◎Katsuki M, Chuang VTG, Nishi K, Kawahara K, Nakayama H, Yamaotsu N, Hirono S, Otagiri M
Use of Photoaffinity Labeling and Site-directed Mutagenesis for Identification of the Key Residue Responsible for Extraordinarily High Affinity Binding of UCN-01 in Human α1-Acid Glycoportein
J Biol Chem vol.280 No.2
1384-1391
2005/01


102 ◎Oda A, Yamaotsu N, Hirono S
Studies of Binding Modes of (S)-Mephenytoin to Wild Types and Mutants of Cytochrome P450 2C19 and 2C9 using Homology Modeling and Computational Docking
Pharm Res vol.21 No.12
2270-2278
2004/12


103 ◎Tsuchida K, Chaki H, Takakura T, Yokotani J, Aikawa Y, Shiozawa S, Gouda H, Hirono S
Design, Synthesis, and Biological Evaluation of New Cyclic Disulfide Decapeptides That Inhibit the Binding of AP-1 to DNA
J Med Chem Vol.47 No.17
4239-4246
2004/12


104 ◎Nagata Y, Kusuhara H, Hirono S, Endou H, Sugiyama Y
CARRIER-MEDIATED UPTAKE OF H2-RECEPTOR ANTAGONISTS BY THE RAT CHOROID PLEXUS: INVOLVEMENT OF RAT ORGANIC ANION TRANSPORTER 3
Drug Metab Dispos Vol.32 No.9
1040-1047
2004/09


105 ◎Takahashi YK, Kurosaki M, Hirono S, Mori K.
Topographic representation of odorant molecular features in the rat olfactory bulb
J. Neurophysiol. Vol.92
2413-2427
2004/05


106 ◎Sakurai Y, Ma S-F, Watanabe H, Yamaotsu N, Hirono S, Kurono Y, Kragh-Hansen U, Otagiri M
Esterase-like activity of serum albumin: characterization of its structural chemistry using p-nitrophenyl esters as substrates
Pharm Res vol.21 No.2
285-292
2004/02


107 ◎Nakamura T, Motoyama T, Hirono S,Yamaguchia I
Identification, characterization, and site directed mutagenesis of recombinant pentachlorophenol 4-monooxygenase
Biochim Biophys Acta Vol.1700
151-159
2004/02




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