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Journal Abstract Search

652 related items for PubMed ID: 29511885

  • 1. 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]

  • 2. Development of sodium glucose co-transporter 2 (SGLT2) inhibitors with novel structure by molecular docking and dynamics simulation.
    Feng R, Dong L, Wang L, Xu Y, Lu H, Zhang J.
    J Mol Model; 2019 Jun 01; 25(6):175. PubMed ID: 31154518
    [Abstract] [Full Text] [Related]

  • 3. A selectivity study of sodium-dependent glucose cotransporter 2/sodium-dependent glucose cotransporter 1 inhibitors by molecular modeling.
    Xu J, Yuan H, Ran T, Zhang Y, Liu H, Lu S, Xiong X, Xu A, Jiang Y, Lu T, Chen Y.
    J Mol Recognit; 2015 Aug 01; 28(8):467-79. PubMed ID: 25753971
    [Abstract] [Full Text] [Related]

  • 4. 3D-QSAR, molecular docking, and molecular dynamic simulations for prediction of new Hsp90 inhibitors based on isoxazole scaffold.
    Abbasi M, Sadeghi-Aliabadi H, Amanlou M.
    J Biomol Struct Dyn; 2018 May 01; 36(6):1463-1478. PubMed ID: 28482755
    [Abstract] [Full Text] [Related]

  • 5. 3D-QSAR (CoMFA, CoMSIA), molecular docking and molecular dynamics simulations study of 6-aryl-5-cyano-pyrimidine derivatives to explore the structure requirements of LSD1 inhibitors.
    Ding L, Wang ZZ, Sun XD, Yang J, Ma CY, Li W, Liu HM.
    Bioorg Med Chem Lett; 2017 Aug 01; 27(15):3521-3528. PubMed ID: 28610981
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  • 6. 3D-QSAR, molecular dynamics simulations, and molecular docking studies on pyridoaminotropanes and tetrahydroquinazoline as mTOR inhibitors.
    Chaube U, Bhatt H.
    Mol Divers; 2017 Aug 01; 21(3):741-759. PubMed ID: 28577112
    [Abstract] [Full Text] [Related]

  • 7. Probing the binding mechanism of substituted pyridine derivatives as effective and selective lysine-specific demethylase 1 inhibitors using 3D-QSAR, molecular docking and molecular dynamics simulations.
    Wang ZZ, Yang J, Sun XD, Ma CY, Gao QB, Ding L, Liu HM.
    J Biomol Struct Dyn; 2019 Aug 01; 37(13):3482-3495. PubMed ID: 30175693
    [Abstract] [Full Text] [Related]

  • 8. Mapping the binding site of a large set of quinazoline type EGF-R inhibitors using molecular field analyses and molecular docking studies.
    Hou T, Zhu L, Chen L, Xu X.
    J Chem Inf Comput Sci; 2003 Aug 01; 43(1):273-87. PubMed ID: 12546563
    [Abstract] [Full Text] [Related]

  • 9. 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 01; 12(4):1250-68. PubMed ID: 26883408
    [Abstract] [Full Text] [Related]

  • 10. A mechanistic approach to explore novel HDAC1 inhibitor using pharmacophore modeling, 3D- QSAR analysis, molecular docking, density functional and molecular dynamics simulation study.
    Choubey SK, Jeyaraman J.
    J Mol Graph Model; 2016 Nov 01; 70():54-69. PubMed ID: 27668885
    [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 Nov 01; 12(4):302-313. PubMed ID: 27585602
    [Abstract] [Full Text] [Related]

  • 12. A combination of pharmacophore modeling, atom-based 3D-QSAR, molecular docking and molecular dynamics simulation studies on PDE4 enzyme inhibitors.
    Tripuraneni NS, Azam MA.
    J Biomol Struct Dyn; 2016 Nov 01; 34(11):2481-92. PubMed ID: 26587754
    [Abstract] [Full Text] [Related]

  • 13. Investigating the binding mechanism of piperidinyl ureas inhibitors based on the UBC12-DCN1 interaction by 3D-QSAR, molecular docking and molecular dynamics simulations.
    Zhao J, Zang J, Yang J, Gao QB, Yan Y, Ma C, Chen Y, Ding L, Liu HM.
    J Biomol Struct Dyn; 2022 Apr 01; 40(6):2674-2688. PubMed ID: 33183176
    [Abstract] [Full Text] [Related]

  • 14. Pharmacophore generation, atom-based 3D-QSAR, molecular docking and molecular dynamics simulation studies on benzamide analogues as FtsZ inhibitors.
    Tripathy S, Azam MA, Jupudi S, Sahu SK.
    J Biomol Struct Dyn; 2018 Sep 01; 36(12):3218-3230. PubMed ID: 28938860
    [Abstract] [Full Text] [Related]

  • 15. 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 01; 40(1):1-14. PubMed ID: 31931654
    [Abstract] [Full Text] [Related]

  • 16. CoMFA and CoMSIA 3D QSAR and docking studies on conformationally-restrained cinnamoyl HIV-1 integrase inhibitors: exploration of a binding mode at the active site.
    Buolamwini JK, Assefa H.
    J Med Chem; 2002 Feb 14; 45(4):841-52. PubMed ID: 11831895
    [Abstract] [Full Text] [Related]

  • 17. 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 14; 40(13):5965-5982. PubMed ID: 33475043
    [Abstract] [Full Text] [Related]

  • 18. Stepwise development of structure-activity relationship of diverse PARP-1 inhibitors through comparative and validated in silico modeling techniques and molecular dynamics simulation.
    Halder AK, Saha A, Saha KD, Jha T.
    J Biomol Struct Dyn; 2015 Aug 14; 33(8):1756-79. PubMed ID: 25350685
    [Abstract] [Full Text] [Related]

  • 19. In silico study on β-aminoketone derivatives as thyroid hormone receptor inhibitors: a combined 3D-QSAR and molecular docking study.
    Wang FF, Yang W, Shi YH, Le GW.
    J Biomol Struct Dyn; 2016 Dec 14; 34(12):2619-2631. PubMed ID: 26618241
    [Abstract] [Full Text] [Related]

  • 20. 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 14; 37(5):1120-1135. PubMed ID: 29527958
    [Abstract] [Full Text] [Related]

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