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Discovery of potent and selective urea-based ROCK inhibitors: Exploring the inhibitor's potency and ROCK2/PKA selectivity by 3D-QSAR, molecular docking and molecular dynamics simulations

Academic Article
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Overview

authors

  • Mei, D.
  • Yin, Y.
  • Wu, F.
  • Cui, J.
  • Zhou, H.
  • Sun, G.
  • Jiang, Y.
  • Feng, Yangbo

publication date

  • May 2015

journal

  • Bioorganic & Medicinal Chemistry  Journal

subject areas

  • Binding Sites
  • Cyclic AMP-Dependent Protein Kinases
  • Drug Discovery
  • Enzyme Assays
  • Humans
  • Ligands
  • Molecular Docking Simulation
  • Molecular Dynamics Simulation
  • Protein Binding
  • Protein Kinase Inhibitors
  • Quantitative Structure-Activity Relationship
  • Recombinant Proteins
  • Small Molecule Libraries
  • Static Electricity
  • Urea
  • rho-Associated Kinases
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Research

keywords

  • 3D-QSAR
  • Molecular docking
  • Molecular dynamics simulations
  • ROCK inhibitors
  • ROCK/PKA selectivity
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Identity

International Standard Serial Number (ISSN)

  • 0968-0896

Digital Object Identifier (DOI)

  • 10.1016/j.bmc.2015.03.047

PubMed ID

  • 25882521
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Additional Document Info

start page

  • 2505

end page

  • 2517

volume

  • 23

issue

  • 10

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