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236 related items for PubMed ID: 30582283

  • 1. 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; 93(5):818-831. PubMed ID: 30582283
    [Abstract] [Full Text] [Related]

  • 2. 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
    [Abstract] [Full Text] [Related]

  • 3. Structural basis for isoform selectivity in a class of benzothiazole inhibitors of phosphoinositide 3-kinase γ.
    Collier PN, Martinez-Botella G, Cornebise M, Cottrell KM, Doran JD, Griffith JP, Mahajan S, Maltais F, Moody CS, Huck EP, Wang T, Aronov AM.
    J Med Chem; 2015 Jan 08; 58(1):517-21. PubMed ID: 24754609
    [Abstract] [Full Text] [Related]

  • 4. 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 08; 9(3):361-74. PubMed ID: 23340525
    [Abstract] [Full Text] [Related]

  • 5. 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
    [Abstract] [Full Text] [Related]

  • 6. Binding selectivity studies of phosphoinositide 3-kinases using free energy calculations.
    Sabbah DA, Vennerstrom JL, Zhong HA.
    J Chem Inf Model; 2012 Dec 21; 52(12):3213-24. PubMed ID: 23157418
    [Abstract] [Full Text] [Related]

  • 7. Discovery of novel selective PI3Kγ inhibitors through combining machine learning-based virtual screening with multiple protein structures and bio-evaluation.
    Zhu J, Li K, Xu L, Cai Y, Chen Y, Zhao X, Li H, Huang G, Jin J.
    J Adv Res; 2022 Feb 21; 36():1-13. PubMed ID: 35127160
    [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 Feb 21; 16(1):17-30. PubMed ID: 31284868
    [Abstract] [Full Text] [Related]

  • 9. Discovery of Highly Isoform Selective Thiazolopiperidine Inhibitors of Phosphoinositide 3-Kinase γ.
    Collier PN, Messersmith D, Le Tiran A, Bandarage UK, Boucher C, Come J, Cottrell KM, Damagnez V, Doran JD, Griffith JP, Khare-Pandit S, Krueger EB, Ledeboer MW, Ledford B, Liao Y, Mahajan S, Moody CS, Roday S, Wang T, Xu J, Aronov AM.
    J Med Chem; 2015 Jul 23; 58(14):5684-8. PubMed ID: 26121481
    [Abstract] [Full Text] [Related]

  • 10. A multi-conformational virtual screening approach based on machine learning targeting PI3Kγ.
    Zhu J, Jiang Y, Jia L, Xu L, Cai Y, Chen Y, Zhu N, Li H, Jin J.
    Mol Divers; 2021 Aug 23; 25(3):1271-1282. PubMed ID: 34160714
    [Abstract] [Full Text] [Related]

  • 11. Theoretical study of myriocin-binding mechanism targeting serine palmitoyltransferase.
    Yu L, Jiang Y, Xu L, Jin J, Pei Z, Zhu J.
    Chem Biol Drug Des; 2022 Mar 23; 99(3):373-381. PubMed ID: 34862732
    [Abstract] [Full Text] [Related]

  • 12. Deciphering the crucial molecular properties of a series of Benzothiazole Hydrazone inhibitors that targets anti-apoptotic Bcl-xL protein.
    Marimuthu P, Balasubramanian PK, Singaravelu K.
    J Biomol Struct Dyn; 2018 Aug 23; 36(10):2654-2667. PubMed ID: 28793831
    [Abstract] [Full Text] [Related]

  • 13. Inhibitor design against JNK1 through e-pharmacophore modeling docking and molecular dynamics simulations.
    Katari SK, Natarajan P, Swargam S, Kanipakam H, Pasala C, Umamaheswari A.
    J Recept Signal Transduct Res; 2016 Dec 23; 36(6):558-571. PubMed ID: 26906522
    [Abstract] [Full Text] [Related]

  • 14. Class I phospho-inositide-3-kinases (PI3Ks) isoform-specific inhibition study by the combination of docking and molecular dynamics simulation.
    Han M, Zhang JZ.
    J Chem Inf Model; 2010 Jan 23; 50(1):136-45. PubMed ID: 19928754
    [Abstract] [Full Text] [Related]

  • 15. Exploring PI3Kγ binding preference with Eganelisib, Duvelisib, and Idelalisib via energetic, pharmacophore and dissociation pathway analyses.
    Jia L, Wang L, Jiang Y, Xu L, Cai Y, Chen Y, Jin J, Sun H, Zhu J.
    Comput Biol Med; 2022 Aug 23; 147():105642. PubMed ID: 35635904
    [Abstract] [Full Text] [Related]

  • 16. Theoretical studies on binding and specificity mechanisms of farnesyltransferase (FTase) and geranylgeranyltransferase type-I (GGTase-I) inhibitors by molecular modeling.
    Zhou S.
    Comb Chem High Throughput Screen; 2014 Aug 23; 17(6):509-19. PubMed ID: 24444014
    [Abstract] [Full Text] [Related]

  • 17. Developing new PI3Kγ inhibitors by combining pharmacophore modeling, molecular dynamic simulation, molecular docking, fragment-based drug design, and virtual screening.
    Zhu J, Sun D, Li X, Jia L, Cai Y, Chen Y, Jin J, Yu L.
    Comput Biol Chem; 2023 Jun 23; 104():107879. PubMed ID: 37182359
    [Abstract] [Full Text] [Related]

  • 18. 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 23; 9(10):2435-46. PubMed ID: 23881296
    [Abstract] [Full Text] [Related]

  • 19. Developing a Naïve Bayesian Classification Model with PI3Kγ structural features for virtual screening against PI3Kγ: Combining molecular docking and pharmacophore based on multiple PI3Kγ conformations.
    Jiang Y, Xiong W, Jia L, Xu L, Cai Y, Chen Y, Jin J, Gao M, Zhu J.
    Eur J Med Chem; 2022 Dec 15; 244():114824. PubMed ID: 36257282
    [Abstract] [Full Text] [Related]

  • 20. Exploring Flavonoids for Potential Inhibitors of a Cancer Signaling Protein PI3Kγ Kinase Using Computational Methods.
    Rehan M, Mahmoud MM, Tabrez S, Hassan HMA, Ashraf GM.
    Anticancer Res; 2020 Aug 15; 40(8):4547-4556. PubMed ID: 32727785
    [Abstract] [Full Text] [Related]

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