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Journal Abstract Search

216 related items for PubMed ID: 22739754

  • 1. Understanding microscopic binding of macrophage migration inhibitory factor with phenolic hydrazones by molecular docking, molecular dynamics simulations and free energy calculations.
    Xu L, Li Y, Li L, Zhou S, Hou T.
    Mol Biosyst; 2012 Sep; 8(9):2260-73. PubMed ID: 22739754
    [Abstract] [Full Text] [Related]

  • 2. Exploring the binding mechanisms of MIF to CXCR2 using theoretical approaches.
    Xu L, Li Y, Li D, Xu P, Tian S, Sun H, Liu H, Hou T.
    Phys Chem Chem Phys; 2015 Feb 07; 17(5):3370-82. PubMed ID: 25526079
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  • 3. 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 07; 9(3):361-74. PubMed ID: 23340525
    [Abstract] [Full Text] [Related]

  • 4. An integrative in silico methodology for the identification of modulators of macrophage migration inhibitory factor (MIF) tautomerase activity.
    El Turk F, Fauvet B, Ouertatani-Sakouhi H, Lugari A, Betzi S, Roche P, Morelli X, Lashuel HA.
    Bioorg Med Chem; 2010 Jul 15; 18(14):5425-40. PubMed ID: 20639113
    [Abstract] [Full Text] [Related]

  • 5. 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 15; 9(10):2435-46. PubMed ID: 23881296
    [Abstract] [Full Text] [Related]

  • 6. Extra precision docking, free energy calculation and molecular dynamics simulation studies of CDK2 inhibitors.
    Tripathi SK, Muttineni R, Singh SK.
    J Theor Biol; 2013 Oct 07; 334():87-100. PubMed ID: 23727278
    [Abstract] [Full Text] [Related]

  • 7. Some insights into the stereochemistry of inhibition of macrophage migration inhibitory factor with 2-fluoro-p-hydroxycinnamate and its analogues from molecular dynamics simulations.
    Zhuang S, Zou J, Jiang Y, Mao X, Zhang B, Liu H, Yu Q.
    J Med Chem; 2005 Nov 17; 48(23):7208-14. PubMed ID: 16279779
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  • 8. Molecular dynamics simulation, free energy calculation and structure-based 3D-QSAR studies of B-RAF kinase inhibitors.
    Yang Y, Qin J, Liu H, Yao X.
    J Chem Inf Model; 2011 Mar 28; 51(3):680-92. PubMed ID: 21338122
    [Abstract] [Full Text] [Related]

  • 9. Ionization state and molecular docking studies for the macrophage migration inhibitory factor: the role of lysine 32 in the catalytic mechanism.
    Soares T, Goodsell D, Ferreira R, Olson AJ, Briggs JM.
    J Mol Recognit; 2000 Mar 28; 13(3):146-56. PubMed ID: 10867710
    [Abstract] [Full Text] [Related]

  • 10. Crystal structure of macrophage migration inhibitory factor complexed with (E)-2-fluoro-p-hydroxycinnamate at 1.8 A resolution: implications for enzymatic catalysis and inhibition.
    Taylor AB, Johnson WH, Czerwinski RM, Li HS, Hackert ML, Whitman CP.
    Biochemistry; 1999 Jun 08; 38(23):7444-52. PubMed ID: 10360941
    [Abstract] [Full Text] [Related]

  • 11. Fragment screening of inhibitors for MIF tautomerase reveals a cryptic surface binding site.
    McLean LR, Zhang Y, Li H, Choi YM, Han Z, Vaz RJ, Li Y.
    Bioorg Med Chem Lett; 2010 Mar 15; 20(6):1821-4. PubMed ID: 20185308
    [Abstract] [Full Text] [Related]

  • 12. Molecular dynamics and MM/GBSA-integrated protocol probing the correlation between biological activities and binding free energies of HIV-1 TAR RNA inhibitors.
    Peddi SR, Sivan SK, Manga V.
    J Biomol Struct Dyn; 2018 Feb 15; 36(2):486-503. PubMed ID: 28081678
    [Abstract] [Full Text] [Related]

  • 13. 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 Feb 15; 43(1):273-87. PubMed ID: 12546563
    [Abstract] [Full Text] [Related]

  • 14. Validation of an automated procedure for the prediction of relative free energies of binding on a set of aldose reductase inhibitors.
    Ferrari AM, Degliesposti G, Sgobba M, Rastelli G.
    Bioorg Med Chem; 2007 Dec 15; 15(24):7865-77. PubMed ID: 17870536
    [Abstract] [Full Text] [Related]

  • 15. Molecular dynamics simulations of 2-amino-6-arylsulphonylbenzonitriles analogues as HIV inhibitors: interaction modes and binding free energies.
    Hu R, Barbault F, Maurel F, Delamar M, Zhang R.
    Chem Biol Drug Des; 2010 Dec 15; 76(6):518-26. PubMed ID: 20942836
    [Abstract] [Full Text] [Related]

  • 16. Molecular principle of topotecan resistance by topoisomerase I mutations through molecular modeling approaches.
    Pan P, Li Y, Yu H, Sun H, Hou T.
    J Chem Inf Model; 2013 Apr 22; 53(4):997-1006. PubMed ID: 23521602
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  • 17. Molecular dynamics simulation and free energy calculation studies of kinase inhibitors binding to active and inactive conformations of VEGFR-2.
    Wu X, Wan S, Wang G, Jin H, Li Z, Tian Y, Zhu Z, Zhang J.
    J Mol Graph Model; 2015 Mar 22; 56():103-12. PubMed ID: 25594497
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  • 18. 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]

  • 19. 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 Dec 21; 32(8):1231-47. PubMed ID: 23815795
    [Abstract] [Full Text] [Related]

  • 20. Current developments of macrophage migration inhibitory factor (MIF) inhibitors.
    Xu L, Li Y, Sun H, Zhen X, Qiao C, Tian S, Hou T.
    Drug Discov Today; 2013 Jun 21; 18(11-12):592-600. PubMed ID: 23466524
    [Abstract] [Full Text] [Related]

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