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Items: 1 to 20 of 25

1.

SDS-assisted protein transport through solid-state nanopores.

Restrepo-PĂ©rez L, John S, Aksimentiev A, Joo C, Dekker C.

Nanoscale. 2017 Aug 17;9(32):11685-11693. doi: 10.1039/c7nr02450a.

2.

Exploration of virtual candidates for human HMG-CoA reductase inhibitors using pharmacophore modeling and molecular dynamics simulations.

Son M, Baek A, Sakkiah S, Park C, John S, Lee KW.

PLoS One. 2013 Dec 30;8(12):e83496. doi: 10.1371/journal.pone.0083496. eCollection 2013.

3.

New insights in the activation of human cholesterol esterase to design potent anti-cholesterol drugs.

John S, Thangapandian S, Lazar P, Son M, Park C, Lee KW.

Mol Divers. 2014 Feb;18(1):119-31. doi: 10.1007/s11030-013-9464-8. Epub 2013 Oct 31.

PMID:
24173651
4.

Development of predictive quantitative structure-activity relationship model and its application in the discovery of human leukotriene A4 hydrolase inhibitors.

Thangapandian S, John S, Son M, Arulalapperumal V, Lee KW.

Future Med Chem. 2013 Jan;5(1):27-40. doi: 10.4155/fmc.12.184.

PMID:
23256811
5.

Molecular modeling study on tunnel behavior in different histone deacetylase isoforms.

Thangapandian S, John S, Lee Y, Arulalapperumal V, Lee KW.

PLoS One. 2012;7(11):e49327. doi: 10.1371/journal.pone.0049327. Epub 2012 Nov 29.

6.

Structural origins for the loss of catalytic activities of bifunctional human LTA4H revealed through molecular dynamics simulations.

Thangapandian S, John S, Lazar P, Choi S, Lee KW.

PLoS One. 2012;7(7):e41063. doi: 10.1371/journal.pone.0041063. Epub 2012 Jul 25.

7.

Computational studies of novel chymase inhibitors against cardiovascular and allergic diseases: mechanism and inhibition.

Arooj M, Thangapandian S, John S, Hwang S, Park JK, Lee KW.

Chem Biol Drug Des. 2012 Dec;80(6):862-75. doi: 10.1111/cbdd.12006.

PMID:
22834787
8.

Molecular dynamics simulation study and hybrid pharmacophore model development in human LTA4H inhibitor design.

Thangapandian S, John S, Arooj M, Lee KW.

PLoS One. 2012;7(4):e34593. doi: 10.1371/journal.pone.0034593. Epub 2012 Apr 5.

9.

Development, evaluation and application of 3D QSAR Pharmacophore model in the discovery of potential human renin inhibitors.

John S, Thangapandian S, Arooj M, Hong JC, Kim KD, Lee KW.

BMC Bioinformatics. 2011 Dec 14;12 Suppl 14:S4. doi: 10.1186/1471-2105-12-S14-S4.

10.
11.

Dynamic structure-based pharmacophore model development: a new and effective addition in the histone deacetylase 8 (HDAC8) inhibitor discovery.

Thangapandian S, John S, Lee Y, Kim S, Lee KW.

Int J Mol Sci. 2011;12(12):9440-62. doi: 10.3390/ijms12129440. Epub 2011 Dec 19.

12.

3D QSAR pharmacophore modeling, in silico screening, and density functional theory (DFT) approaches for identification of human chymase inhibitors.

Arooj M, Thangapandian S, John S, Hwang S, Park JK, Lee KW.

Int J Mol Sci. 2011;12(12):9236-64. doi: 10.3390/ijms12129236. Epub 2011 Dec 12.

13.

Molecular dynamics simulation study explaining inhibitor selectivity in different class of histone deacetylases.

Thangapandian S, John S, Lee KW.

J Biomol Struct Dyn. 2012;29(4):677-98.

PMID:
22208272
14.

Discovery and evaluation of potential sonic hedgehog signaling pathway inhibitors using pharmacophore modeling and molecular dynamics simulations.

Hwang S, Thangapandian S, Lee Y, Sakkiah S, John S, Lee KW.

J Bioinform Comput Biol. 2011 Dec;9 Suppl 1:15-35.

PMID:
22144251
15.

Pharmacophore based virtual screening, molecular docking studies to design potent heat shock protein 90 inhibitors.

Sakkiah S, Thangapandian S, John S, Lee KW.

Eur J Med Chem. 2011 Jul;46(7):2937-47. doi: 10.1016/j.ejmech.2011.04.018. Epub 2011 Apr 15.

PMID:
21531051
16.

Discovery of potential integrin VLA-4 antagonists using pharmacophore modeling, virtual screening and molecular docking studies.

Thangapandian S, John S, Sakkiah S, Lee KW.

Chem Biol Drug Des. 2011 Aug;78(2):289-300. doi: 10.1111/j.1747-0285.2011.01127.x. Epub 2011 Jun 20.

PMID:
21507205
17.

Potential virtual lead identification in the discovery of renin inhibitors: application of ligand and structure-based pharmacophore modeling approaches.

Thangapandian S, John S, Sakkiah S, Lee KW.

Eur J Med Chem. 2011 Jun;46(6):2469-76. doi: 10.1016/j.ejmech.2011.03.035. Epub 2011 Mar 25.

PMID:
21497958
18.

Pharmacophore-based virtual screening and Bayesian model for the identification of potential human leukotriene A4 hydrolase inhibitors.

Thangapandian S, John S, Sakkiah S, Lee KW.

Eur J Med Chem. 2011 May;46(5):1593-603. doi: 10.1016/j.ejmech.2011.02.007. Epub 2011 Mar 5.

PMID:
21377770
19.

Potent BACE-1 inhibitor design using pharmacophore modeling, in silico screening and molecular docking studies.

John S, Thangapandian S, Sakkiah S, Lee KW.

BMC Bioinformatics. 2011 Feb 15;12 Suppl 1:S28. doi: 10.1186/1471-2105-12-S1-S28.

20.

Discovery of potential pancreatic cholesterol esterase inhibitors using pharmacophore modelling, virtual screening, and optimization studies.

John S, Thangapandian S, Sakkiah S, Lee KW.

J Enzyme Inhib Med Chem. 2011 Aug;26(4):535-45. doi: 10.3109/14756366.2010.535795. Epub 2010 Dec 14.

PMID:
21143043

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