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Volumn 9, Issue 6, 2013, Pages 1511-1521

Discovery of Rho-kinase inhibitors by docking-based virtual screening

Author keywords

[No Author keywords available]

Indexed keywords

ANTINEOPLASTIC AGENT; ATORVASTATIN; HEPTANOIC ACID DERIVATIVE; PROTEIN KINASE INHIBITOR; PYRROLE DERIVATIVE; RHO KINASE; ROCK1 PROTEIN, HUMAN;

EID: 84877779750     PISSN: 1742206X     EISSN: 17422051     Source Type: Journal    
DOI: 10.1039/c3mb00016h     Document Type: Article
Times cited : (51)

References (56)
  • 2
    • 0028863142 scopus 로고
    • A novel serine/threonine kinase binding the Ras-related RhoA GTPase which translocates the kinase to peripheral membranes
    • T. Leung E. Manser L. Tan L. Lim A novel serine/threonine kinase binding the Ras-related RhoA GTPase which translocates the kinase to peripheral membranes J. Biol. Chem. 1995 270 29051 29054
    • (1995) J. Biol. Chem. , vol.270 , pp. 29051-29054
    • Leung, T.1    Manser, E.2    Tan, L.3    Lim, L.4
  • 3
    • 0030603119 scopus 로고    scopus 로고
    • ROCK-I and ROCK-II, two isoforms of Rho-associated coiled-coil forming protein serine/threonine kinase in mice
    • O. Nakagawa K. Fujisawa T. Ishizaki Y. Saito K. Nakao S. Narumiya ROCK-I and ROCK-II, two isoforms of Rho-associated coiled-coil forming protein serine/threonine kinase in mice FEBS Lett. 1996 392 189 193
    • (1996) FEBS Lett. , vol.392 , pp. 189-193
    • Nakagawa, O.1    Fujisawa, K.2    Ishizaki, T.3    Saito, Y.4    Nakao, K.5    Narumiya, S.6
  • 4
    • 41749091574 scopus 로고    scopus 로고
    • Applications for ROCK kinase inhibition
    • M. F. Olson Applications for ROCK kinase inhibition Curr. Opin. Cell Biol. 2008 20 242 248
    • (2008) Curr. Opin. Cell Biol. , vol.20 , pp. 242-248
    • Olson, M.F.1
  • 6
    • 18944372230 scopus 로고    scopus 로고
    • Rho kinase, a promising drug target for neurological disorders
    • B. K. Mueller H. Mack N. Teusch Rho kinase, a promising drug target for neurological disorders Nat. Rev. Drug Discovery 2005 4 387 398
    • (2005) Nat. Rev. Drug Discovery , vol.4 , pp. 387-398
    • Mueller, B.K.1    MacK, H.2    Teusch, N.3
  • 10
    • 0043160105 scopus 로고    scopus 로고
    • Overexpression of ROCK in human breast cancer cells: Evidence that ROCK activity mediates intracellular membrane traffic of lysosomes
    • Y. Nishimura K. Itoh K. Yoshioka K. Tokuda M. Himeno Overexpression of ROCK in human breast cancer cells: evidence that ROCK activity mediates intracellular membrane traffic of lysosomes Pathol. Oncol. Res. 2003 9 83 95
    • (2003) Pathol. Oncol. Res. , vol.9 , pp. 83-95
    • Nishimura, Y.1    Itoh, K.2    Yoshioka, K.3    Tokuda, K.4    Himeno, M.5
  • 11
    • 0037817325 scopus 로고    scopus 로고
    • Significant association of Rho/ROCK pathway with invasion and metastasis of bladder cancer
    • T. Kamai T. Tsujii K. Arai K. Takagi H. Asami Y. Ito H. Oshima Significant association of Rho/ROCK pathway with invasion and metastasis of bladder cancer Clin. Cancer Res. 2003 9 2632 2641
    • (2003) Clin. Cancer Res. , vol.9 , pp. 2632-2641
    • Kamai, T.1    Tsujii, T.2    Arai, K.3    Takagi, K.4    Asami, H.5    Ito, Y.6    Oshima, H.7
  • 12
    • 66149095045 scopus 로고    scopus 로고
    • Rho-kinase 2 is frequently overexpressed in hepatocellular carcinoma and involved in tumor invasion
    • C. C. L. Wong C. M. Wong E. K. K. Tung K. Man I. O. L. Ng Rho-kinase 2 is frequently overexpressed in hepatocellular carcinoma and involved in tumor invasion Hepatology 2009 49 1583 1594
    • (2009) Hepatology , vol.49 , pp. 1583-1594
    • Wong, C.C.L.1    Wong, C.M.2    Tung, E.K.K.3    Man, K.4    Ng, I.O.L.5
  • 13
    • 0035838950 scopus 로고    scopus 로고
    • Pharmacological profile of hydroxy fasudil as a selective Rho kinase inhibitor on ischemic brain damage
    • S. Satoh T. Utsunomiya K. Tsurui T. Kobayashi I. Ikegaki Y. Sasaki T. Asano Pharmacological profile of hydroxy fasudil as a selective Rho kinase inhibitor on ischemic brain damage Life Sci. 2001 69 1441 1453
    • (2001) Life Sci. , vol.69 , pp. 1441-1453
    • Satoh, S.1    Utsunomiya, T.2    Tsurui, K.3    Kobayashi, T.4    Ikegaki, I.5    Sasaki, Y.6    Asano, T.7
  • 16
    • 80054998108 scopus 로고    scopus 로고
    • Ocular Hypotensive Effect of the Rho kinase Inhibitor AR-12286 in Patients with Glaucoma and Ocular Hypertension
    • R. D. Williams G. D. Novack T. Van Haarlem C. Kopczynski Ocular Hypotensive Effect of the Rho kinase Inhibitor AR-12286 in Patients With Glaucoma and Ocular Hypertension Am. J. Ophthalmol. 2011 152 834 841
    • (2011) Am. J. Ophthalmol. , vol.152 , pp. 834-841
    • Williams, R.D.1    Novack, G.D.2    Van Haarlem, T.3    Kopczynski, C.4
  • 17
    • 79958807531 scopus 로고    scopus 로고
    • Novel ocular antihypertensive compounds in clinical trials
    • J. Chen S. A. Runyan M. R. Robinson Novel ocular antihypertensive compounds in clinical trials Clinical Ophthalmology 2011 5 667
    • (2011) Clinical Ophthalmology , vol.5 , pp. 667
    • Chen, J.1    Runyan, S.A.2    Robinson, M.R.3
  • 18
    • 33646577132 scopus 로고    scopus 로고
    • Targeting Rho to stimulate repair after spinal cord injury
    • L. McKerracher H. Higuchi Targeting Rho to stimulate repair after spinal cord injury J. Neurotrauma 2006 23 309 317
    • (2006) J. Neurotrauma , vol.23 , pp. 309-317
    • McKerracher, L.1    Higuchi, H.2
  • 19
    • 34249301303 scopus 로고    scopus 로고
    • Development of Rho-kinase inhibitors for cardiovascular medicine
    • H. Shimokawa M. Rashid Development of Rho-kinase inhibitors for cardiovascular medicine Trends Pharmacol. Sci. 2007 28 296 302
    • (2007) Trends Pharmacol. Sci. , vol.28 , pp. 296-302
    • Shimokawa, H.1    Rashid, M.2
  • 21
    • 77954349369 scopus 로고    scopus 로고
    • Molecular modeling studies of Rho kinase inhibitors using molecular docking and 3D-QSAR analysis
    • J. Qin B. Lei L. Xi H. Liu X. Yao Molecular modeling studies of Rho kinase inhibitors using molecular docking and 3D-QSAR analysis Eur. J. Med. Chem. 2010 45 2768 2776
    • (2010) Eur. J. Med. Chem. , vol.45 , pp. 2768-2776
    • Qin, J.1    Lei, B.2    Xi, L.3    Liu, H.4    Yao, X.5
  • 22
    • 53249144547 scopus 로고    scopus 로고
    • A molecular mechanism of P-loop pliability of Rho-kinase investigated by molecular dynamic simulation
    • K. Gohda T. Hakoshima A molecular mechanism of P-loop pliability of Rho-kinase investigated by molecular dynamic simulation J. Comput.-Aided Mol. Des. 2008 22 789 797
    • (2008) J. Comput.-Aided Mol. Des. , vol.22 , pp. 789-797
    • Gohda, K.1    Hakoshima, T.2
  • 23
    • 1642350394 scopus 로고    scopus 로고
    • Recent development and application of virtual screening in drug discovery: An overview
    • T. J. Hou X. J. Xu Recent development and application of virtual screening in drug discovery: An overview Curr. Pharm. Des. 2004 10 1011 1033
    • (2004) Curr. Pharm. Des. , vol.10 , pp. 1011-1033
    • Hou, T.J.1    Xu, X.J.2
  • 24
    • 0000635548 scopus 로고    scopus 로고
    • Rational screening set design and compound selection: Cascaded clustering
    • P. R. Menard R. A. Lewis J. S. Mason Rational screening set design and compound selection: cascaded clustering J. Chem. Inf. Model. 1998 38 497 505
    • (1998) J. Chem. Inf. Model. , vol.38 , pp. 497-505
    • Menard, P.R.1    Lewis, R.A.2    Mason, J.S.3
  • 27
    • 23444447457 scopus 로고    scopus 로고
    • Discovery of Cell-Permeable Non-Peptide Inhibitors of beta-Secretase by High-Throughput Docking and Continuum Electrostatics Calculations
    • D. Huang U. Luthi P. Kolb K. Edler M. Cecchini S. Audetat A. Barberis A. Caflisch Discovery of Cell-Permeable Non-Peptide Inhibitors of beta-Secretase by High-Throughput Docking and Continuum Electrostatics Calculations J. Med. Chem. 2005 48 5108 5111
    • (2005) J. Med. Chem. , vol.48 , pp. 5108-5111
    • Huang, D.1    Luthi, U.2    Kolb, P.3    Edler, K.4    Cecchini, M.5    Audetat, S.6    Barberis, A.7    Caflisch, A.8
  • 29
    • 41649096077 scopus 로고    scopus 로고
    • Discovery of kinase Inhibitors by High-Throughput Docking and Scoring Based on a Transferable Linear Interaction Energy Model
    • P. Kolb D. Huang F. Dey A. Caflisch Discovery of kinase Inhibitors by High-Throughput Docking and Scoring Based on a Transferable Linear Interaction Energy Model J. Med. Chem. 2008 51 1179 1188
    • (2008) J. Med. Chem. , vol.51 , pp. 1179-1188
    • Kolb, P.1    Huang, D.2    Dey, F.3    Caflisch, A.4
  • 31
    • 77955659783 scopus 로고    scopus 로고
    • Version 9.0, Schrödinger, LLC, New York, NY
    • Schrödinger, version 9.0, Schrödinger, LLC, New York, NY, 2009
    • (2009) Schrödinger
  • 32
    • 0035913529 scopus 로고    scopus 로고
    • Evaluation and reparametrization of the OPLS-AA force field for proteins via comparison with accurate quantum chemical calculations on peptides
    • G. A. Kaminski R. A. Friesner J. Tirado-Rives W. L. Jorgensen Evaluation and reparametrization of the OPLS-AA force field for proteins via comparison with accurate quantum chemical calculations on peptides J. Phys. Chem. B 2001 105 6474 6487
    • (2001) J. Phys. Chem. B , vol.105 , pp. 6474-6487
    • Kaminski, G.A.1    Friesner, R.A.2    Tirado-Rives, J.3    Jorgensen, W.L.4
  • 33
    • 33846108633 scopus 로고    scopus 로고
    • BindingDB: A web-accessible database of experimentally determined protein-ligand binding affinities
    • T. Liu Y. Lin X. Wen R. N. Jorissen M. K. Gilson BindingDB: a web-accessible database of experimentally determined protein-ligand binding affinities Nucleic Acids Res. 2007 35 D198 D201
    • (2007) Nucleic Acids Res. , vol.35
    • Liu, T.1    Lin, Y.2    Wen, X.3    Jorissen, R.N.4    Gilson, M.K.5
  • 34
    • 84860626102 scopus 로고    scopus 로고
    • Accelrys Inc., San Diego
    • Discovery Studio 2.5 Guide, Accelrys Inc., San Diego, http://www.accelrys.com, 2009
    • (2009) Discovery Studio 2.5 Guide
  • 38
    • 3042524904 scopus 로고
    • A Well-Behaved Electrostatic Potential Based Method Using Charge Restraints for Deriving Atomic Charges - The Resp Model
    • C. I. Bayly P. Cieplak W. D. Cornell P. A. Kollman A Well-Behaved Electrostatic Potential Based Method Using Charge Restraints for Deriving Atomic Charges-the Resp Model J. Phys. Chem. 1993 97 10269 10280
    • (1993) J. Phys. Chem. , vol.97 , pp. 10269-10280
    • Bayly, C.I.1    Cieplak, P.2    Cornell, W.D.3    Kollman, P.A.4
  • 40
    • 33846823909 scopus 로고
    • Particle Mesh Ewald-an N·log(N) Method for Ewald Sums in Large Systems
    • T. Darden D. York L. Pedersen Particle Mesh Ewald-an N·log(N) Method for Ewald Sums in Large Systems J. Chem. Phys. 1993 98 10089 10092
    • (1993) J. Chem. Phys. , vol.98 , pp. 10089-10092
    • Darden, T.1    York, D.2    Pedersen, L.3
  • 41
    • 33646940952 scopus 로고
    • Numerical integration of the Cartesian equations of motion of a system with constraints: Molecular dynamics of n-alkanes
    • J. P. Ryckaert G. Ciccotti H. J. C. Berendsen Numerical integration of the Cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes J. Comput. Phys. 1977 23 327 341
    • (1977) J. Comput. Phys. , vol.23 , pp. 327-341
    • Ryckaert, J.P.1    Ciccotti, G.2    Berendsen, H.J.C.3
  • 43
    • 66149146342 scopus 로고    scopus 로고
    • Characterization of Domain-Peptide Interaction Interface: A generic structure-based model to decipher the binding specificity of SH3 domains
    • T. J. Hou Z. Xu W. Zhang W. A. McLaughlin D. A. Case Y. Xu W. Wang Characterization of Domain-Peptide Interaction Interface: a generic structure-based model to decipher the binding specificity of SH3 domains Mol. Cell. Proteomics 2009 8 639 649
    • (2009) Mol. Cell. Proteomics , vol.8 , pp. 639-649
    • Hou, T.J.1    Xu, Z.2    Zhang, W.3    McLaughlin, W.A.4    Case, D.A.5    Xu, Y.6    Wang, W.7
  • 44
    • 39049111013 scopus 로고    scopus 로고
    • Characterization of domain-peptide interaction interface: A case study on the amphiphysin-1 SH3 domain
    • T. J. Hou W. Zhang D. A. Case W. Wang Characterization of domain-peptide interaction interface: A case study on the amphiphysin-1 SH3 domain J. Mol. Biol. 2008 376 1201 1214
    • (2008) J. Mol. Biol. , vol.376 , pp. 1201-1214
    • Hou, T.J.1    Zhang, W.2    Case, D.A.3    Wang, W.4
  • 45
    • 0043245780 scopus 로고    scopus 로고
    • Insights into protein-protein binding by binding free energy calculation and free energy decomposition for the Ras-Raf and Ras-RaIGDS complexes
    • H. Gohlke C. Kiel D. A. Case Insights into protein-protein binding by binding free energy calculation and free energy decomposition for the Ras-Raf and Ras-RaIGDS complexes J. Mol. Biol. 2003 330 891 913
    • (2003) J. Mol. Biol. , vol.330 , pp. 891-913
    • Gohlke, H.1    Kiel, C.2    Case, D.A.3
  • 46
    • 84860635411 scopus 로고    scopus 로고
    • Characterization of Domain-peptide Interaction Interface: Prediction of SH3 Domain-Mediated Protein-protein Interaction Network in Yeast by Generic Structure-Based Models
    • T. Hou N. Li Y. Li W. Wang Characterization of Domain-peptide Interaction Interface: Prediction of SH3 Domain-Mediated Protein-protein Interaction Network in Yeast by Generic Structure-Based Models J. Proteome Res. 2012 11 2982 2995
    • (2012) J. Proteome Res. , vol.11 , pp. 2982-2995
    • Hou, T.1    Li, N.2    Li, Y.3    Wang, W.4
  • 47
    • 42449147045 scopus 로고    scopus 로고
    • Evaluating the potency of HIV-1 protease drugs to combat resistance
    • T. Hou W. A. McLaughlin W. Wang Evaluating the potency of HIV-1 protease drugs to combat resistance Proteins: Struct., Funct., Bioinf. 2008 71 1163 1174
    • (2008) Proteins: Struct., Funct., Bioinf. , vol.71 , pp. 1163-1174
    • Hou, T.1    McLaughlin, W.A.2    Wang, W.3
  • 48
    • 79952588669 scopus 로고    scopus 로고
    • Assessing the performance of the MM/PBSA and MM/GBSA methods. 1. The accuracy of binding free energy calculations based on molecular dynamics simulations
    • T. Hou J. Wang Y. Li W. Wang Assessing the performance of the MM/PBSA and MM/GBSA methods. 1. The accuracy of binding free energy calculations based on molecular dynamics simulations J. Chem. Inf. Model. 2011 51 69 82
    • (2011) J. Chem. Inf. Model. , vol.51 , pp. 69-82
    • Hou, T.1    Wang, J.2    Li, Y.3    Wang, W.4
  • 49
    • 79951996670 scopus 로고    scopus 로고
    • Assessing the performance of the molecular mechanics/Poisson Boltzmann surface area and molecular mechanics/generalized Born surface area methods. II. The accuracy of ranking poses generated from docking
    • T. Hou J. Wang Y. Li W. Wang Assessing the performance of the molecular mechanics/Poisson Boltzmann surface area and molecular mechanics/generalized Born surface area methods. II. The accuracy of ranking poses generated from docking J. Comput. Chem. 2011 32 866 877
    • (2011) J. Comput. Chem. , vol.32 , pp. 866-877
    • Hou, T.1    Wang, J.2    Li, Y.3    Wang, W.4
  • 50
    • 61449101624 scopus 로고    scopus 로고
    • Predicting drug resistance of the HIV-1 protease using molecular interaction energy components
    • T. Hou W. Zhang J. Wang W. Wang Predicting drug resistance of the HIV-1 protease using molecular interaction energy components Proteins: Struct., Funct., Bioinf. 2009 74 837 846
    • (2009) Proteins: Struct., Funct., Bioinf. , vol.74 , pp. 837-846
    • Hou, T.1    Zhang, W.2    Wang, J.3    Wang, W.4
  • 51
    • 79959405623 scopus 로고    scopus 로고
    • Prediction of peptides binding to the PKA RII alpha subunit using a hierarchical strategy
    • T. J. Hou Y. Y. Li W. Wang Prediction of peptides binding to the PKA RII alpha subunit using a hierarchical strategy Bioinformatics 2011 27 1814 1821
    • (2011) Bioinformatics , vol.27 , pp. 1814-1821
    • Hou, T.J.1    Li, Y.Y.2    Wang, W.3
  • 52
    • 20644449471 scopus 로고    scopus 로고
    • Modification of the generalized Born model suitable for macromolecules
    • A. Onufriev D. Bashford A. David Modification of the generalized Born model suitable for macromolecules J. Phys. Chem. B 2000 104 3712 3720
    • (2000) J. Phys. Chem. B , vol.104 , pp. 3712-3720
    • Onufriev, A.1    Bashford, D.2    David, A.3
  • 53
    • 0033772834 scopus 로고    scopus 로고
    • Use and properties of ROCK-specific inhibitor Y-27632
    • S. Narumiya T. Ishizaki M. Ufhata Use and properties of ROCK-specific inhibitor Y-27632 Methods Enzymol. 2000 325 273 284
    • (2000) Methods Enzymol. , vol.325 , pp. 273-284
    • Narumiya, S.1    Ishizaki, T.2    Ufhata, M.3
  • 56
    • 84877759580 scopus 로고    scopus 로고
    • Advanced Chemistry Development Inc., Toronto, Canada
    • ACD/ADME Suite 5.0, Advanced Chemistry Development Inc., Toronto, Canada, 2011
    • (2011) ACD/ADME Suite 5.0


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