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260 related items for PubMed ID: 35980073

  • 1. Computational Investigations of Coumarin Derivatives as Cyclindependent Kinase 9 Inhibitors Using 3D-QSAR, Molecular Docking and Molecular Dynamics Simulation.
    Liu S, Li Y, Wei X, Zhang R, Zhang Y, Guo C.
    Curr Comput Aided Drug Des; 2022; 18(5):363-380. PubMed ID: 35980073
    [Abstract] [Full Text] [Related]

  • 2. 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; 42(10):5268-5287. PubMed ID: 37424193
    [Abstract] [Full Text] [Related]

  • 3. 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]

  • 4. Integrated computational approaches for designing potent pyrimidine-based CDK9 inhibitors: 3D-QSAR, docking, and molecular dynamics simulations.
    Habib I, Chohan TA, Chohan TA, Batool F, Khurshid U, Khursheed A, Raza A, Ansari M, Hussain A, Anwar S, Awadh Ali NA, Saleem H.
    Comput Biol Chem; 2024 Feb; 108():108003. PubMed ID: 38159453
    [Abstract] [Full Text] [Related]

  • 5. Computational investigation of imidazopyridine analogs as protein kinase B (Akt1) allosteric inhibitors by using 3D-QSAR, molecular docking and molecular dynamics simulations.
    Gu X, Wang Y, Wang M, Wang J, Li N.
    J Biomol Struct Dyn; 2021 Jan; 39(1):63-78. PubMed ID: 31838955
    [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. In silico studies on p21-activated kinase 4 inhibitors: comprehensive application of 3D-QSAR analysis, molecular docking, molecular dynamics simulations, and MM-GBSA calculation.
    Gao Y, Wang H, Wang J, Cheng M.
    J Biomol Struct Dyn; 2020 Sep; 38(14):4119-4133. PubMed ID: 31556340
    [Abstract] [Full Text] [Related]

  • 8. 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
    [Abstract] [Full Text] [Related]

  • 9. In silico research on new sulfonamide derivatives as BRD4 inhibitors targeting acute myeloid leukemia using various computational techniques including 3D-QSAR, HQSAR, molecular docking, ADME/Tox, and molecular dynamics.
    Belghalia E, Ouabane M, El Bahi S, Rehman HM, Sbai A, Lakhlifi T, Bouachrine M.
    J Biomol Struct Dyn; 2024 Oct 10; 42(17):9201-9219. PubMed ID: 37656159
    [Abstract] [Full Text] [Related]

  • 10. Insight into the interactions between novel isoquinolin-1,3-dione derivatives and cyclin-dependent kinase 4 combining QSAR and molecular docking.
    Zheng J, Kong H, Wilson JM, Guo J, Chang Y, Yang M, Xiao G, Sun P.
    PLoS One; 2014 Oct 10; 9(4):e93704. PubMed ID: 24722522
    [Abstract] [Full Text] [Related]

  • 11. Design of Novel Chemotherapeutic Agents Targeting Checkpoint Kinase 1 Using 3D-QSAR Modeling and Molecular Docking Methods.
    Balupuri A, Balasubramanian PK, Cho SJ.
    Curr Comput Aided Drug Des; 2016 Oct 10; 12(4):302-313. PubMed ID: 27585602
    [Abstract] [Full Text] [Related]

  • 12. 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
    [Abstract] [Full Text] [Related]

  • 13. Identification of novel CDK 9 inhibitors based on virtual screening, molecular dynamics simulation, and biological evaluation.
    Wu M, Han J, Liu Z, Zhang Y, Huang C, Li J, Li Z.
    Life Sci; 2020 Oct 01; 258():118228. PubMed ID: 32781071
    [Abstract] [Full Text] [Related]

  • 14. Computational investigations of gram-negative bacteria phosphopantetheine adenylyltransferase inhibitors using 3D-QSAR, molecular docking and molecular dynamic simulations.
    Wang Y, Feng S, Gao H, Wang J.
    J Biomol Struct Dyn; 2020 Mar 01; 38(5):1435-1447. PubMed ID: 31038397
    [Abstract] [Full Text] [Related]

  • 15. 3D-QSAR and molecular docking studies on derivatives of MK-0457, GSK1070916 and SNS-314 as inhibitors against Aurora B kinase.
    Zhang B, Li Y, Zhang H, Ai C.
    Int J Mol Sci; 2010 Nov 02; 11(11):4326-47. PubMed ID: 21151441
    [Abstract] [Full Text] [Related]

  • 16. Molecular docking, 3D QSAR and dynamics simulation studies of imidazo-pyrrolopyridines as janus kinase 1 (JAK 1) inhibitors.
    Itteboina R, Ballu S, Sivan SK, Manga V.
    Comput Biol Chem; 2016 Oct 02; 64():33-46. PubMed ID: 27244086
    [Abstract] [Full Text] [Related]

  • 17. 3D-QSAR and molecular docking study of LRRK2 kinase inhibitors by CoMFA and CoMSIA methods.
    Pourbasheer E, Aalizadeh R.
    SAR QSAR Environ Res; 2016 May 02; 27(5):385-407. PubMed ID: 27228480
    [Abstract] [Full Text] [Related]

  • 18. 3D-QSAR, molecular docking, and molecular dynamics analysis of dihydrodiazaindolone derivatives as PARP-1 inhibitors.
    Zhao J, Yu N, Zhao X, Quan W, Shu M.
    J Mol Model; 2023 Apr 05; 29(5):131. PubMed ID: 37020092
    [Abstract] [Full Text] [Related]

  • 19. 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 05; 37(5):453-469. PubMed ID: 28537140
    [Abstract] [Full Text] [Related]

  • 20. 3D-QSAR, molecular dynamics simulations, and molecular docking studies on pyridoaminotropanes and tetrahydroquinazoline as mTOR inhibitors.
    Chaube U, Bhatt H.
    Mol Divers; 2017 Aug 05; 21(3):741-759. PubMed ID: 28577112
    [Abstract] [Full Text] [Related]

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