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418 related items for PubMed ID: 31284868

  • 1. 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; 16(1):17-30. PubMed ID: 31284868
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  • 2. Theoretical studies on the selective mechanisms of GSK3β and CDK2 by molecular dynamics simulations and free energy calculations.
    Zhao S, Zhu J, Xu L, Jin J.
    Chem Biol Drug Des; 2017 Jun; 89(6):846-855. PubMed ID: 27863047
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  • 3. Rational Design of Novel Phosphoinositide 3-Kinase Gamma (PI3Kγ) Selective Inhibitors: A Computational Investigation Integrating 3D-QSAR, Molecular Docking and Molecular Dynamics Simulation.
    Li K, Zhu J, Xu L, Jin J.
    Chem Biodivers; 2019 Jul; 16(7):e1900105. PubMed ID: 31111650
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  • 4. Theoretical studies on the selectivity mechanisms of PI3Kδ inhibition with marketed idelalisib and its derivatives by 3D-QSAR, molecular docking, and molecular dynamics simulation.
    Zhu J, Ke K, Xu L, Jin J.
    J Mol Model; 2019 Jul 23; 25(8):242. PubMed ID: 31338599
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  • 5. Molecular modeling studies to characterize N-phenylpyrimidin-2-amine selectivity for CDK2 and CDK4 through 3D-QSAR and molecular dynamics simulations.
    Chohan TA, Chen JJ, Qian HY, Pan YL, Chen JZ.
    Mol Biosyst; 2016 Apr 23; 12(4):1250-68. PubMed ID: 26883408
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  • 6. Molecular dynamics simulation studies of GSK-3β ATP competitive inhibitors: understanding the factors contributing to selectivity.
    Arfeen M, Patel R, Khan T, Bharatam PV.
    J Biomol Struct Dyn; 2015 Apr 23; 33(12):2578-93. PubMed ID: 26209183
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  • 7. Identification of dual kinase inhibitors of CK2 and GSK3β: combined qualitative and quantitative pharmacophore modeling approach.
    Pardhi T, Vasu K.
    J Biomol Struct Dyn; 2018 Jan 23; 36(1):177-194. PubMed ID: 27960601
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  • 8. A computational strategy to understand structure-activity relationship of 1,3-disubstituted imidazole [1,5-α] pyrazine derivatives described as ATP competitive inhibitors of the IGF-1 receptor related to Ewing sarcoma.
    Guaitoli V, Alvarez-Ginarte YM, Montero-Cabrera LA, Bencomo-Martínez A, Badel YP, Giorgetti A, Suku E.
    J Mol Model; 2020 Aug 04; 26(8):222. PubMed ID: 32748063
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  • 9. In silico design novel (5-imidazol-2-yl-4-phenylpyrimidin-2-yl)[2-(2-pyridylamino)ethyl]amine derivatives as inhibitors for glycogen synthase kinase 3 based on 3D-QSAR, molecular docking and molecular dynamics simulation.
    He Q, Han C, Li G, Guo H, Wang Y, Hu Y, Lin Z, Wang Y.
    Comput Biol Chem; 2020 Oct 04; 88():107328. PubMed ID: 32688011
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  • 10. How to design potent and selective DYRK1B inhibitors? Molecular modeling study.
    Szamborska-Gbur A, Rutkowska E, Dreas A, Frid M, Vilenchik M, Milik M, Brzózka K, Król M.
    J Mol Model; 2019 Jan 23; 25(2):41. PubMed ID: 30673861
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  • 11. 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 23; 9(3):361-74. PubMed ID: 23340525
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  • 12. Identification of two potential glycogen synthase kinase 3β inhibitors for the treatment of osteosarcoma.
    Lu K, Wang X, Chen Y, Liang D, Luo H, Long L, Hu Z, Bao J.
    Acta Biochim Biophys Sin (Shanghai); 2018 May 01; 50(5):456-464. PubMed ID: 29546355
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  • 13. Xanthone glucoside 2-β-D-glucopyranosyl-1,3,6,7-tetrahydroxy-9H-xanthen-9-one binds to the ATP-binding pocket of glycogen synthase kinase 3β and inhibits its activity: implications in prostate cancer and associated cardiovascular disease risk.
    Mangangcha IR, Brojen Singh RK, Lebeche D, Ali S.
    J Biomol Struct Dyn; 2022 Oct 01; 40(17):7868-7884. PubMed ID: 33769184
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  • 14. Design, Synthesis and Biological Evaluation of 7-Chloro-9H-pyrimido[4,5-b]indole-based Glycogen Synthase Kinase-3β Inhibitors.
    Andreev S, Pantsar T, Ansideri F, Kudolo M, Forster M, Schollmeyer D, Laufer SA, Koch P.
    Molecules; 2019 Jun 25; 24(12):. PubMed ID: 31242571
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  • 15. Molecular docking and MD simulation studies of 4-thiazol-N-(pyridin-2-yl)pyrimidin-2-amine derivatives as novel inhibitors targeted to CDK2/4/6.
    Liang JD, Zhang YE, Qin F, Chen WN, Jiang WM, Fang Z, Liang XL, Zhang Q, Li J.
    J Cancer Res Clin Oncol; 2024 Jun 10; 150(6):302. PubMed ID: 38856753
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  • 16. Identification of novel scaffold of benzothiazepinones as non-ATP competitive glycogen synthase kinase-3β inhibitors through virtual screening.
    Zhang P, Hu HR, Huang ZH, Lei JY, Chu Y, Ye DY.
    Bioorg Med Chem Lett; 2012 Dec 01; 22(23):7232-6. PubMed ID: 23099099
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  • 17. Molecular Modeling and Design Studies of Purine Derivatives as Novel CDK2 Inhibitors.
    Zhang G, Ren Y.
    Molecules; 2018 Nov 09; 23(11):. PubMed ID: 30423939
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  • 18. Molecular modeling study of CP-690550 derivatives as JAK3 kinase inhibitors through combined 3D-QSAR, molecular docking, and dynamics simulation techniques.
    Wang JL, Cheng LP, Wang TC, Deng W, Wu FH.
    J Mol Graph Model; 2017 Mar 09; 72():178-186. PubMed ID: 28107751
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  • 19. Design, synthesis and biological evaluation of 5-benzylidene-2-iminothiazolidin-4-ones as selective GSK-3β inhibitors.
    Arfeen M, Bhagat S, Patel R, Prasad S, Roy I, Chakraborti AK, Bharatam PV.
    Eur J Med Chem; 2016 Oct 04; 121():727-736. PubMed ID: 27423119
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  • 20. Homology modeling and molecular dynamics study of GSK3/SHAGGY-like kinase.
    Xiao JF, Li ZS, Sun M, Zhang Y, Sun CC.
    Comput Biol Chem; 2004 Jul 04; 28(3):179-88. PubMed ID: 15261148
    [Abstract] [Full Text] [Related]

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