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Items: 1 to 20 of 151

1.

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. doi: 10.1021/ci3003057. Epub 2012 Nov 30.

PMID:
23157418
2.

Docking studies on isoform-specific inhibition of phosphoinositide-3-kinases.

Sabbah DA, Vennerstrom JL, Zhong H.

J Chem Inf Model. 2010 Oct 25;50(10):1887-98. doi: 10.1021/ci1002679.

3.

Characterization of molecular recognition of phosphoinositide-3-kinase α inhibitor through molecular dynamics simulation.

Li Y, Zhang J, He D, Liang Q, Wang Y.

J Mol Model. 2012 May;18(5):1907-16. doi: 10.1007/s00894-011-1211-4. Epub 2011 Aug 26.

PMID:
21870199
4.
5.

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. doi: 10.1039/c2mb25408e. Epub 2013 Jan 23.

PMID:
23340525
6.

Definition of the binding mode of phosphoinositide 3-kinase α-selective inhibitor A-66S through molecular dynamics simulation.

Bian X, Dong W, Zhao Y, Sun R, Kong W, Li Y.

J Mol Model. 2014 Apr;20(4):2166. doi: 10.1007/s00894-014-2166-z. Epub 2014 Mar 16.

PMID:
24633771
7.

Exploring a non-ATP pocket for potential allosteric modulation of PI3Kα.

Gkeka P, Papafotika A, Christoforidis S, Cournia Z.

J Phys Chem B. 2015 Jan 22;119(3):1002-16. doi: 10.1021/jp506423e. Epub 2014 Dec 3.

PMID:
25299356
8.

Quantum polarized ligand docking investigation to understand the significance of protonation states in histone deacetylase inhibitors.

Kalyaanamoorthy S, Chen YP.

J Mol Graph Model. 2013 Jul;44:44-53. doi: 10.1016/j.jmgm.2013.05.002. Epub 2013 May 14.

PMID:
23732305
9.

Activation loop sequences confer substrate specificity to phosphoinositide 3-kinase alpha (PI3Kalpha ). Functions of lipid kinase-deficient PI3Kalpha in signaling.

Pirola L, Zvelebil MJ, Bulgarelli-Leva G, Van Obberghen E, Waterfield MD, Wymann MP.

J Biol Chem. 2001 Jun 15;276(24):21544-54. Epub 2001 Feb 13.

10.

Theoretical studies on beta and delta isoform-specific binding mechanisms of phosphoinositide 3-kinase inhibitors.

Zhu J, Pan P, Li Y, Wang M, Li D, Cao B, Mao X, Hou T.

Mol Biosyst. 2014 Mar 4;10(3):454-66. doi: 10.1039/c3mb70314b. Epub 2013 Dec 16.

PMID:
24336903
11.

Crystal structure and functional analysis of Ras binding to its effector phosphoinositide 3-kinase gamma.

Pacold ME, Suire S, Perisic O, Lara-Gonzalez S, Davis CT, Walker EH, Hawkins PT, Stephens L, Eccleston JF, Williams RL.

Cell. 2000 Dec 8;103(6):931-43.

12.

Binding free energy estimation for protein-ligand complex based on MM-PBSA with various partial charge models.

Fu T, Jin Z, Xiu Z, Li G.

Curr Pharm Des. 2013;19(12):2293-307. Review.

PMID:
23082979
13.

Biological evaluation and docking studies of recently identified inhibitors of phosphoinositide-3-kinases.

Sabbah DA, Simms NA, Brattain MG, Vennerstrom JL, Zhong H.

Bioorg Med Chem Lett. 2012 Jan 15;22(2):876-80. doi: 10.1016/j.bmcl.2011.12.044. Epub 2011 Dec 13.

14.

Discovery of Highly Isoform Selective Thiazolopiperidine Inhibitors of Phosphoinositide 3-Kinase γ.

Collier PN, Messersmith D, Le Tiran A, Bandarage UK, Boucher C, Come J, Cottrell KM, Damagnez V, Doran JD, Griffith JP, Khare-Pandit S, Krueger EB, Ledeboer MW, Ledford B, Liao Y, Mahajan S, Moody CS, Roday S, Wang T, Xu J, Aronov AM.

J Med Chem. 2015 Jul 23;58(14):5684-8. doi: 10.1021/acs.jmedchem.5b00498. Epub 2015 Jul 6.

PMID:
26121481
15.

Structural comparisons of class I phosphoinositide 3-kinases.

Amzel LM, Huang CH, Mandelker D, Lengauer C, Gabelli SB, Vogelstein B.

Nat Rev Cancer. 2008 Sep;8(9):665-9. doi: 10.1038/nrc2443.

16.

Molecular modeling study of checkpoint kinase 1 inhibitors by multiple docking strategies and prime/MM-GBSA calculation.

Du J, Sun H, Xi L, Li J, Yang Y, Liu H, Yao X.

J Comput Chem. 2011 Oct;32(13):2800-9. doi: 10.1002/jcc.21859. Epub 2011 Jun 29.

PMID:
21717478
17.

Molecular recognition in a diverse set of protein-ligand interactions studied with molecular dynamics simulations and end-point free energy calculations.

Wang B, Li L, Hurley TD, Meroueh SO.

J Chem Inf Model. 2013 Oct 28;53(10):2659-70. doi: 10.1021/ci400312v. Epub 2013 Oct 8.

19.

Binding free energy calculation for duocarmycin/DNA complex based on the QPLD-derived partial charge model.

Zhong H, Kirschner KN, Lee M, Bowen JP.

Bioorg Med Chem Lett. 2008 Jan 15;18(2):542-5. Epub 2007 Nov 28.

PMID:
18083559
20.

Molecular Dynamics Simulations to Investigate the Binding Mode of the Natural Product Liphagal with Phosphoinositide 3-Kinase α.

Gao Y, Ma Y, Yang G, Li Y.

Molecules. 2016 Jun 29;21(7). pii: E857. doi: 10.3390/molecules21070857.

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