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Journal Abstract Search

1207 related items for PubMed ID: 23340525

  • 1. Discovery and optimization of triazine derivatives as ROCK1 inhibitors: molecular docking, molecular dynamics simulations and free energy calculations.
    Shen M, Zhou S, Li Y, Pan P, Zhang L, Hou T.
    Mol Biosyst; 2013 Mar; 9(3):361-74. PubMed ID: 23340525
    [Abstract] [Full Text] [Related]

  • 2. Theoretical study on the interaction of pyrrolopyrimidine derivatives as LIMK2 inhibitors: insight into structure-based inhibitor design.
    Shen M, Zhou S, Li Y, Li D, Hou T.
    Mol Biosyst; 2013 Oct; 9(10):2435-46. PubMed ID: 23881296
    [Abstract] [Full Text] [Related]

  • 3. Molecular dynamics simulation and free energy calculation studies of kinase inhibitors binding to active and inactive conformations of VEGFR-2.
    Wu X, Wan S, Wang G, Jin H, Li Z, Tian Y, Zhu Z, Zhang J.
    J Mol Graph Model; 2015 Mar; 56():103-12. PubMed ID: 25594497
    [Abstract] [Full Text] [Related]

  • 4. Understanding microscopic binding of macrophage migration inhibitory factor with phenolic hydrazones by molecular docking, molecular dynamics simulations and free energy calculations.
    Xu L, Li Y, Li L, Zhou S, Hou T.
    Mol Biosyst; 2012 Sep; 8(9):2260-73. PubMed ID: 22739754
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  • 5. Discovery of Rho-kinase inhibitors by docking-based virtual screening.
    Shen M, Yu H, Li Y, Li P, Pan P, Zhou S, Zhang L, Li S, Lee SM, Hou T.
    Mol Biosyst; 2013 Jun; 9(6):1511-21. PubMed ID: 23549429
    [Abstract] [Full Text] [Related]

  • 6. Insights into mechanism of pyrido[2,3-d]pyrimidines as DYRK1A inhibitors based on molecular dynamic simulations.
    Li JJ, Tian YL, Zhai HL, Lv M, Zhang XY.
    Proteins; 2016 Aug; 84(8):1108-23. PubMed ID: 27119584
    [Abstract] [Full Text] [Related]

  • 7. Prediction of binding modes and affinities of 4-substituted-2,3,5,6-tetrafluorobenzenesulfonamide inhibitors to the carbonic anhydrase receptor by docking and ONIOM calculations.
    Samanta PN, Das KK.
    J Mol Graph Model; 2016 Jan; 63():38-48. PubMed ID: 26619075
    [Abstract] [Full Text] [Related]

  • 8. Theoretical Studies on the Selectivity Mechanisms of Glycogen Synthase Kinase 3β (GSK3β) with Pyrazine ATP-competitive Inhibitors by 3DQSAR, Molecular Docking, Molecular Dynamics Simulation and Free Energy Calculations.
    Zhu J, Wu Y, Xu L, Jin J.
    Curr Comput Aided Drug Des; 2020 Jan; 16(1):17-30. PubMed ID: 31284868
    [Abstract] [Full Text] [Related]

  • 9. Probing the interaction mechanism of small molecule inhibitors with matriptase based on molecular dynamics simulation and free energy calculations.
    Sun DR, Zheng QC, Zhang HX.
    J Biomol Struct Dyn; 2017 Mar; 35(4):755-764. PubMed ID: 26942570
    [Abstract] [Full Text] [Related]

  • 10. Computational study of paroxetine-like inhibitors reveals new molecular insight to inhibit GRK2 with selectivity over ROCK1.
    Keretsu S, Bhujbal SP, Joo Cho S.
    Sci Rep; 2019 Sep 10; 9(1):13053. PubMed ID: 31506468
    [Abstract] [Full Text] [Related]

  • 11. Insight into the binding modes and inhibition mechanisms of adamantyl-based 1,3-disubstituted urea inhibitors in the active site of the human soluble epoxide hydrolase.
    Chen H, Zhang Y, Ye C, Feng TT, Han JG.
    J Biomol Struct Dyn; 2014 Sep 10; 32(8):1231-47. PubMed ID: 23815795
    [Abstract] [Full Text] [Related]

  • 12. Development and evaluation of an integrated virtual screening strategy by combining molecular docking and pharmacophore searching based on multiple protein structures.
    Tian S, Sun H, Li Y, Pan P, Li D, Hou T.
    J Chem Inf Model; 2013 Oct 28; 53(10):2743-56. PubMed ID: 24010823
    [Abstract] [Full Text] [Related]

  • 13. Investigation of the binding mode of 1, 3, 4-oxadiazole derivatives as amide-based inhibitors for soluble epoxide hydrolase (sEH) by molecular docking and MM-GBSA.
    Karami L, Saboury AA, Rezaee E, Tabatabai SA.
    Eur Biophys J; 2017 Jul 28; 46(5):445-459. PubMed ID: 27928588
    [Abstract] [Full Text] [Related]

  • 14. Computational studies on the binding mechanism between triazolone inhibitors and Chk1 by molecular docking and molecular dynamics.
    Lv M, Ma S, Tian Y, Zhang X, Lv W, Zhai H.
    Mol Biosyst; 2015 Jan 28; 11(1):275-86. PubMed ID: 25372494
    [Abstract] [Full Text] [Related]

  • 15. Insight into the selective mechanism of phosphoinositide 3-kinase γ with benzothiazole and thiazolopiperidine γ-specific inhibitors by in silico approaches.
    Zhu J, Li K, Xu L, Jin J.
    Chem Biol Drug Des; 2019 May 28; 93(5):818-831. PubMed ID: 30582283
    [Abstract] [Full Text] [Related]

  • 16. In silico screening-based discovery of benzamide derivatives as inhibitors of Rho-associated kinase-1 (ROCK1).
    Xu QX, Guo L, Li Y, Wang ZW, Hu P, Yang GM, Pan Y.
    J Biomol Struct Dyn; 2024 Sep 28; 42(14):7467-7484. PubMed ID: 37668086
    [Abstract] [Full Text] [Related]

  • 17. Studies of N(9)-arenthenyl purines as novel DFG-in and DFG-out dual Src/Abl inhibitors using 3D-QSAR, docking and molecular dynamics simulations.
    Ma S, Zeng G, Fang D, Wang J, Wu W, Xie W, Tan S, Zheng K.
    Mol Biosyst; 2015 Feb 28; 11(2):394-406. PubMed ID: 25406390
    [Abstract] [Full Text] [Related]

  • 18. Exploring the prominent performance of CX-4945 derivatives as protein kinase CK2 inhibitors by a combined computational study.
    Wang X, Pan P, Li Y, Li D, Hou T.
    Mol Biosyst; 2014 May 28; 10(5):1196-210. PubMed ID: 24647611
    [Abstract] [Full Text] [Related]

  • 19. 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.
    Mei D, Yin Y, Wu F, Cui J, Zhou H, Sun G, Jiang Y, Feng Y.
    Bioorg Med Chem; 2015 May 15; 23(10):2505-17. PubMed ID: 25882521
    [Abstract] [Full Text] [Related]

  • 20. Insight into the structural mechanism for PKBα allosteric inhibition by molecular dynamics simulations and free energy calculations.
    Chen SF, Cao Y, Han S, Chen JZ.
    J Mol Graph Model; 2014 Mar 15; 48():36-46. PubMed ID: 24374242
    [Abstract] [Full Text] [Related]

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