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352 related items for PubMed ID: 31931654

  • 1. Integrated molecular docking, 3D QSAR and molecular dynamics simulation studies on indole derivatives for designing new Pim-1 inhibitors.
    Peddi SR, Peddi SR, Sivan S, Veerati R, Manga V.
    J Recept Signal Transduct Res; 2020 Feb; 40(1):1-14. PubMed ID: 31931654
    [Abstract] [Full Text] [Related]

  • 2. Structural insights for rational design of new PIM-1 kinase inhibitors based on 3,5-disubstituted indole derivatives: An integrative computational approach.
    Razmazma H, Ebrahimi A, Hashemi M.
    Comput Biol Med; 2020 Mar; 118():103641. PubMed ID: 32174320
    [Abstract] [Full Text] [Related]

  • 3. 3D QSAR studies, molecular docking and ADMET evaluation, using thiazolidine derivatives as template to obtain new inhibitors of PIM1 kinase.
    Aouidate A, Ghaleb A, Ghamali M, Ousaa A, Choukrad M, Sbai A, Bouachrine M, Lakhlifi T.
    Comput Biol Chem; 2018 Jun; 74():201-211. PubMed ID: 29635214
    [Abstract] [Full Text] [Related]

  • 4. 3D-QSAR, molecular dynamics simulations, and molecular docking studies on pyridoaminotropanes and tetrahydroquinazoline as mTOR inhibitors.
    Chaube U, Bhatt H.
    Mol Divers; 2017 Aug; 21(3):741-759. PubMed ID: 28577112
    [Abstract] [Full Text] [Related]

  • 5. Molecular modeling-driven approach for identification of Janus kinase 1 inhibitors through 3D-QSAR, docking and molecular dynamics simulations.
    Itteboina R, Ballu S, Sivan SK, Manga V.
    J Recept Signal Transduct Res; 2017 Oct; 37(5):453-469. PubMed ID: 28537140
    [Abstract] [Full Text] [Related]

  • 6. 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; 88():107328. PubMed ID: 32688011
    [Abstract] [Full Text] [Related]

  • 7. QSAR Modeling, Molecular Docking and Molecular Dynamics Simulations Studies of Lysine-Specific Demethylase 1 (LSD1) Inhibitors as Anticancer Agents.
    Abdizadeh R, Heidarian E, Hadizadeh F, Abdizadeh T.
    Anticancer Agents Med Chem; 2021 Oct; 21(8):987-1018. PubMed ID: 32698753
    [Abstract] [Full Text] [Related]

  • 8. Identification of novel inhibitors for Pim-1 kinase using pharmacophore modeling based on a novel method for selecting pharmacophore generation subsets.
    Shahin R, Swellmeen L, Shaheen O, Aboalhaija N, Habash M.
    J Comput Aided Mol Des; 2016 Jan; 30(1):39-68. PubMed ID: 26685860
    [Abstract] [Full Text] [Related]

  • 9. Understanding the structural features of JAK2 inhibitors: a combined 3D-QSAR, DFT and molecular dynamics study.
    Babu S, Nagarajan SK, Madhavan T.
    Mol Divers; 2019 Nov; 23(4):845-874. PubMed ID: 30617940
    [Abstract] [Full Text] [Related]

  • 10. Design of novel dopamine D2 and serotonin 5-HT2A receptors dual antagonists toward schizophrenia: An integrated study with QSAR, molecular docking, virtual screening and molecular dynamics simulations.
    Zhang C, Li Q, Meng L, Ren Y.
    J Biomol Struct Dyn; 2020 Feb; 38(3):860-885. PubMed ID: 30916624
    [Abstract] [Full Text] [Related]

  • 11. Molecular dynamics simulations reveal structural insights into inhibitor binding modes and mechanism of casein kinase II inhibitors.
    Ul-Haq Z, Ashraf S, Bkhaitan MM.
    J Biomol Struct Dyn; 2019 Mar; 37(5):1120-1135. PubMed ID: 29527958
    [Abstract] [Full Text] [Related]

  • 12. In silico design of novel FAK inhibitors using integrated molecular docking, 3D-QSAR and molecular dynamics simulation studies.
    Shirvani P, Fassihi A.
    J Biomol Struct Dyn; 2022 Aug; 40(13):5965-5982. PubMed ID: 33475043
    [Abstract] [Full Text] [Related]

  • 13. Insight into the interaction mechanism of human SGLT2 with its inhibitors: 3D-QSAR studies, homology modeling, and molecular docking and molecular dynamics simulations.
    Dong L, Feng R, Bi J, Shen S, Lu H, Zhang J.
    J Mol Model; 2018 Mar 06; 24(4):86. PubMed ID: 29511885
    [Abstract] [Full Text] [Related]

  • 14. CoMFA, CoMSIA, Topomer CoMFA, HQSAR, molecular docking and molecular dynamics simulations study of triazine morpholino derivatives as mTOR inhibitors for the treatment of breast cancer.
    Chhatbar DM, Chaube UJ, Vyas VK, Bhatt HG.
    Comput Biol Chem; 2019 Jun 06; 80():351-363. PubMed ID: 31085426
    [Abstract] [Full Text] [Related]

  • 15. Determination of Structural Requirements of N-Substituted Tetrahydro-β-Carboline Imidazolium Salt Derivatives Using in Silico Approaches for Designing MEK-1 Inhibitors.
    Liang J, Wang M, Li X, He X, Cao C, Meng F.
    Molecules; 2017 Jun 19; 22(6):. PubMed ID: 28629184
    [Abstract] [Full Text] [Related]

  • 16. 3D-QSAR-aided design of potent c-Met inhibitors using molecular dynamics simulation and binding free energy calculation.
    Balasubramanian PK, Balupuri A, Bhujbal SP, Cho SJ.
    J Biomol Struct Dyn; 2019 May 19; 37(8):2165-2178. PubMed ID: 30044205
    [Abstract] [Full Text] [Related]

  • 17. Molecular docking-based classification and systematic QSAR analysis of indoles as Pim kinase inhibitors.
    Kalaki Z, Asadollahi-Baboli M.
    SAR QSAR Environ Res; 2020 May 03; 31(5):399-419. PubMed ID: 32319325
    [Abstract] [Full Text] [Related]

  • 18. QSAR and molecular docking studies on oxindole derivatives as VEGFR-2 tyrosine kinase inhibitors.
    Kang CM, Liu DQ, Zhao XH, Dai YJ, Cheng JG, Lv YT.
    J Recept Signal Transduct Res; 2016 May 03; 36(1):103-9. PubMed ID: 26416217
    [Abstract] [Full Text] [Related]

  • 19. Computational investigation of imidazo[2,1-b]oxazole derivatives as potential mutant BRAF kinase inhibitors: 3D-QSAR, molecular docking, molecular dynamics simulation, and ADMETox studies.
    Boutalaka M, El Bahi S, Alaqarbeh M, El Alaouy MA, Koubi Y, Khatabi KE, Maghat H, Bouachrine M, Lakhlifi T.
    J Biomol Struct Dyn; 2024 Jul 03; 42(10):5268-5287. PubMed ID: 37424193
    [Abstract] [Full Text] [Related]

  • 20. Molecular Modeling Study for the Design of Novel Peroxisome Proliferator-Activated Receptor Gamma Agonists using 3D-QSAR and Molecular Docking.
    Jian Y, He Y, Yang J, Han W, Zhai X, Zhao Y, Li Y.
    Int J Mol Sci; 2018 Feb 23; 19(2):. PubMed ID: 29473866
    [Abstract] [Full Text] [Related]

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