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Items: 1 to 20 of 250

1.

NMR and molecular dynamics study of the binding mode of naphthalene-N-sulfonyl-D-glutamic acid derivatives: novel MurD ligase inhibitors.

Simcic M, Hodoscek M, Humljan J, Kristan K, Urleb U, Kocjan D, Grdadolnik SG.

J Med Chem. 2009 May 14;52(9):2899-908. doi: 10.1021/jm900117n.

PMID:
19358612
2.

Novel naphthalene-N-sulfonyl-D-glutamic acid derivatives as inhibitors of MurD, a key peptidoglycan biosynthesis enzyme.

Humljan J, Kotnik M, Contreras-Martel C, Blanot D, Urleb U, Dessen A, Solmajer T, Gobec S.

J Med Chem. 2008 Dec 11;51(23):7486-94. doi: 10.1021/jm800762u.

PMID:
19007109
3.

Structural and functional characterization of enantiomeric glutamic acid derivatives as potential transition state analogue inhibitors of MurD ligase.

Kotnik M, Humljan J, Contreras-Martel C, Oblak M, Kristan K, Hervé M, Blanot D, Urleb U, Gobec S, Dessen A, Solmajer T.

J Mol Biol. 2007 Jun 29;370(1):107-15. Epub 2007 May 4.

PMID:
17507028
4.

The binding mode of second-generation sulfonamide inhibitors of MurD: clues for rational design of potent MurD inhibitors.

Simčič M, Sosič I, Hodošček M, Barreteau H, Blanot D, Gobec S, Grdadolnik SG.

PLoS One. 2012;7(12):e52817. doi: 10.1371/journal.pone.0052817. Epub 2012 Dec 20.

5.

A novel 2-oxoindolinylidene inhibitor of bacterial MurD ligase: Enzyme kinetics, protein-inhibitor binding by NMR and a molecular dynamics study.

Simčič M, Pureber K, Kristan K, Urleb U, Kocjan D, Grdadolnik SG.

Eur J Med Chem. 2014 Aug 18;83:92-101. doi: 10.1016/j.ejmech.2014.06.021. Epub 2014 Jun 11.

PMID:
24952377
6.

Novel 2-thioxothiazolidin-4-one inhibitors of bacterial MurD ligase targeting D-Glu- and diphosphate-binding sites.

Tomašić T, Kovač A, Simčič M, Blanot D, Grdadolnik SG, Gobec S, Kikelj D, Peterlin Mašič L.

Eur J Med Chem. 2011 Sep;46(9):3964-75. doi: 10.1016/j.ejmech.2011.05.070. Epub 2011 Jun 23.

PMID:
21703731
7.

Second-generation sulfonamide inhibitors of D-glutamic acid-adding enzyme: activity optimisation with conformationally rigid analogues of D-glutamic acid.

Sosič I, Barreteau H, Simčič M, Sink R, Cesar J, Zega A, Grdadolnik SG, Contreras-Martel C, Dessen A, Amoroso A, Joris B, Blanot D, Gobec S.

Eur J Med Chem. 2011 Jul;46(7):2880-94. doi: 10.1016/j.ejmech.2011.04.011. Epub 2011 Apr 9.

8.

Discovery of novel benzene 1,3-dicarboxylic acid inhibitors of bacterial MurD and MurE ligases by structure-based virtual screening approach.

Perdih A, Kovac A, Wolber G, Blanot D, Gobec S, Solmajer T.

Bioorg Med Chem Lett. 2009 May 15;19(10):2668-73. doi: 10.1016/j.bmcl.2009.03.141. Epub 2009 Apr 1.

PMID:
19369074
9.

Structure-based design of a new series of D-glutamic acid based inhibitors of bacterial UDP-N-acetylmuramoyl-L-alanine:D-glutamate ligase (MurD).

Tomasić T, Zidar N, Sink R, Kovac A, Blanot D, Contreras-Martel C, Dessen A, Müller-Premru M, Zega A, Gobec S, Kikelj D, Masic LP.

J Med Chem. 2011 Jul 14;54(13):4600-10. doi: 10.1021/jm2002525. Epub 2011 Jun 3.

PMID:
21591605
10.

Discovery of novel 5-benzylidenerhodanine and 5-benzylidenethiazolidine-2,4-dione inhibitors of MurD ligase.

Zidar N, Tomasić T, Sink R, Rupnik V, Kovac A, Turk S, Patin D, Blanot D, Contreras Martel C, Dessen A, Müller Premru M, Zega A, Gobec S, Peterlin Masic L, Kikelj D.

J Med Chem. 2010 Sep 23;53(18):6584-94. doi: 10.1021/jm100285g.

PMID:
20804196
11.

Design, synthesis and structure-activity relationships of new phosphinate inhibitors of MurD.

Strancar K, Blanot D, Gobec S.

Bioorg Med Chem Lett. 2006 Jan 15;16(2):343-8. Epub 2005 Nov 3.

PMID:
16271472
12.

Inhibitor design strategy based on an enzyme structural flexibility: a case of bacterial MurD ligase.

Perdih A, Hrast M, Barreteau H, Gobec S, Wolber G, Solmajer T.

J Chem Inf Model. 2014 May 27;54(5):1451-66. doi: 10.1021/ci500104m. Epub 2014 Apr 28.

PMID:
24724969
13.

New high-throughput fluorimetric assay for discovering inhibitors of UDP-N-acetylmuramyl-L-alanine: D-glutamate (MurD) ligase.

Kristan K, Kotnik M, Oblak M, Urleb U.

J Biomol Screen. 2009 Apr;14(4):412-8. doi: 10.1177/1087057109332597.

PMID:
19403924
14.

Binding free energy calculations of N-sulphonyl-glutamic acid inhibitors of MurD ligase.

Perdih A, Bren U, Solmajer T.

J Mol Model. 2009 Aug;15(8):983-96. doi: 10.1007/s00894-009-0455-8. Epub 2009 Feb 6.

PMID:
19198900
15.

MurD enzymes from different bacteria: evaluation of inhibitors.

Barreteau H, Sosič I, Turk S, Humljan J, Tomašić T, Zidar N, Hervé M, Boniface A, Peterlin-Mašič L, Kikelj D, Mengin-Lecreulx D, Gobec S, Blanot D.

Biochem Pharmacol. 2012 Sep 1;84(5):625-32. doi: 10.1016/j.bcp.2012.06.006. Epub 2012 Jun 15.

PMID:
22705647
16.

Molecular dynamics simulation and linear interaction energy study of D-Glu-based inhibitors of the MurD ligase.

Perdih A, Wolber G, Solmajer T.

J Comput Aided Mol Des. 2013 Aug;27(8):723-38. doi: 10.1007/s10822-013-9673-3. Epub 2013 Aug 30.

PMID:
23990043
17.

Macrocyclic inhibitors of the bacterial cell wall biosynthesis enzyme MurD.

Horton JR, Bostock JM, Chopra I, Hesse L, Phillips SE, Adams DJ, Johnson AP, Fishwick CW.

Bioorg Med Chem Lett. 2003 May 5;13(9):1557-60.

PMID:
12699754
18.

Crystal structure analysis and in silico pKa calculations suggest strong pKa shifts of ligands as driving force for high-affinity binding to TGT.

Ritschel T, Hoertner S, Heine A, Diederich F, Klebe G.

Chembiochem. 2009 Mar 2;10(4):716-27. doi: 10.1002/cbic.200800782.

PMID:
19199329
19.

STD NMR spectroscopy and molecular modeling investigation of the binding of N-acetylneuraminic acid derivatives to rhesus rotavirus VP8* core.

Haselhorst T, Blanchard H, Frank M, Kraschnefski MJ, Kiefel MJ, Szyczew AJ, Dyason JC, Fleming F, Holloway G, Coulson BS, von Itzstein M.

Glycobiology. 2007 Jan;17(1):68-81. Epub 2006 Sep 14. Erratum in: Glycobiology. 2007 Oct;17(10):1030.

PMID:
16973731
20.

Targeted molecular dynamics simulation studies of binding and conformational changes in E. coli MurD.

Perdih A, Kotnik M, Hodoscek M, Solmajer T.

Proteins. 2007 Jul 1;68(1):243-54.

PMID:
17427948

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