BIOMARKERS

Molecular Biopsy of Human Tumors

- a resource for Precision Medicine *

223 related articles for article (PubMed ID: 25758752)

  • 1. Insight into the key interactions of bromodomain inhibitors based on molecular docking, interaction fingerprinting, molecular dynamics and binding free energy calculation.
    Ran T; Zhang Z; Liu K; Lu Y; Li H; Xu J; Xiong X; Zhang Y; Xu A; Lu S; Liu H; Lu T; Chen Y
    Mol Biosyst; 2015 May; 11(5):1295-304. PubMed ID: 25758752
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Structural dynamics and quantum mechanical aspects of shikonin derivatives as CREBBP bromodomain inhibitors.
    Mitra S; Dash R
    J Mol Graph Model; 2018 Aug; 83():42-52. PubMed ID: 29758466
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Molecular mechanism study of several inhibitors binding to BRD9 bromodomain based on molecular simulations.
    Song LT; Tu J; Liu RR; Zhu M; Meng YJ; Zhai HL
    J Biomol Struct Dyn; 2019 Jul; 37(11):2970-2979. PubMed ID: 30058436
    [TBL] [Abstract][Full Text] [Related]  

  • 4. A computational insight into binding modes of inhibitors XD29, XD35, and XD28 to bromodomain-containing protein 4 based on molecular dynamics simulations.
    Su J; Liu X; Zhang S; Yan F; Zhang Q; Chen J
    J Biomol Struct Dyn; 2018 Apr; 36(5):1212-1224. PubMed ID: 28466681
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Probing molecular mechanism of inhibitor bindings to bromodomain-containing protein 4 based on molecular dynamics simulations and principal component analysis.
    Wu SL; Wang LF; Sun HB; Wang W; Yu YX
    SAR QSAR Environ Res; 2020 Jul; 31(7):547-570. PubMed ID: 32657160
    [TBL] [Abstract][Full Text] [Related]  

  • 6. 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; 9(3):361-74. PubMed ID: 23340525
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Molecular docking and dynamics simulation study of flavonoids as BET bromodomain inhibitors.
    Raj U; Kumar H; Varadwaj PK
    J Biomol Struct Dyn; 2017 Aug; 35(11):2351-2362. PubMed ID: 27494802
    [TBL] [Abstract][Full Text] [Related]  

  • 8. In silico design and molecular basis for the selectivity of Olinone toward the first over the second bromodomain of BRD4.
    Rodríguez Y; Gerona-Navarro G; Osman R; Zhou MM
    Proteins; 2020 Mar; 88(3):414-430. PubMed ID: 31587361
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Blocking the interaction between HIV-1 integrase and human LEDGF/p75: mutational studies, virtual screening and molecular dynamics simulations.
    Reddy KK; Singh P; Singh SK
    Mol Biosyst; 2014 Mar; 10(3):526-36. PubMed ID: 24389668
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Structure-based virtual screening of novel, high-affinity BRD4 inhibitors.
    Muvva C; Singam ER; Raman SS; Subramanian V
    Mol Biosyst; 2014 Jul; 10(9):2384-97. PubMed ID: 24976024
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Molecular docking and molecular dynamics studies reveal structural basis of inhibition and selectivity of inhibitors EGCG and OSU-03012 toward glucose regulated protein-78 (GRP78) overexpressed in glioblastoma.
    Bhattacharjee R; Devi A; Mishra S
    J Mol Model; 2015 Oct; 21(10):272. PubMed ID: 26419972
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Insights into mechanism of pyrido[2,3-d]pyrimidines as DYRK1A inhibitors based on molecular dynamic simulations.
    Li JJ; Tian YL; Zhai HL; Lv M; Zhang XY
    Proteins; 2016 Aug; 84(8):1108-23. PubMed ID: 27119584
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Exploring the interaction between human focal adhesion kinase and inhibitors: a molecular dynamic simulation and free energy calculations.
    Zhan JY; Zhang JL; Wang Y; Li Y; Zhang HX; Zheng QC
    J Biomol Struct Dyn; 2016 Nov; 34(11):2351-66. PubMed ID: 26549408
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Theoretically exploring selective-binding mechanisms of BRD4 through integrative computational approaches.
    Luo D; Tong JB; Xiao XC; Bian S; Zhang X; Wang J; Xu HY
    SAR QSAR Environ Res; 2021 Dec; 32(12):985-1011. PubMed ID: 34845959
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Insight into the fundamental interactions between LEDGF binding site inhibitors and integrase combining docking and molecular dynamics simulations.
    De Luca L; Morreale F; Chimirri A
    J Chem Inf Model; 2012 Dec; 52(12):3245-54. PubMed ID: 23194297
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Computational studies on the binding mechanism between triazolone inhibitors and Chk1 by molecular docking and molecular dynamics.
    Lv M; Ma S; Tian Y; Zhang X; Lv W; Zhai H
    Mol Biosyst; 2015 Jan; 11(1):275-86. PubMed ID: 25372494
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Insight into the binding modes and inhibition mechanisms of adamantyl-based 1,3-disubstituted urea inhibitors in the active site of the human soluble epoxide hydrolase.
    Chen H; Zhang Y; Ye C; Feng TT; Han JG
    J Biomol Struct Dyn; 2014; 32(8):1231-47. PubMed ID: 23815795
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Rational Design, Synthesis and Evaluation of Coumarin Derivatives as Protein-protein Interaction Inhibitors.
    De Luca L; Agharbaoui FE; Gitto R; Buemi MR; Christ F; Debyser Z; Ferro S
    Mol Inform; 2016 Sep; 35(8-9):460-73. PubMed ID: 27546050
    [TBL] [Abstract][Full Text] [Related]  

  • 19. The binding mechanism of a novel nicotinamide isostere inhibiting with TNKSs: a molecular dynamic simulation and binding free energy calculation.
    Feng TT; Zhang YJ; Chen H; Fan S; Han JG
    J Biomol Struct Dyn; 2016; 34(3):517-28. PubMed ID: 25933061
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Binding and discerning interactions of PTP1B allosteric inhibitors: novel insights from molecular dynamics simulations.
    Shinde RN; Sobhia ME
    J Mol Graph Model; 2013 Sep; 45():98-110. PubMed ID: 24012873
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 12.