Related ArticlesInsight to the binding mode of triazole RGD-peptidomimetics to integrin-rich cancer cells by NMR and molecular modeling.
Bioorg Med Chem. 2016 Jan 14;
Authors: Vasile F, Menchi G, Lenci E, Guarna A, Potenza D, Trabocchi A
Abstract
The binding features of a novel class of 'click chemistry'-derived RGD mimics with integrin ligand capability were studied toward ?v?3 integrin using STD-NMR techniques on intact integrin-rich ECV340 bladder cancer cell line. STD is useful to identify which moieties of the ligand are closest to the receptor in the bound state. The NMR data were integrated with competitive binding assays to the purified ?v?3 receptor and were interpreted with the aid of docking calculations. The involvement of the triazole hydrogen atom in the interaction with the receptor was evinced for all compounds but 2, in agreement with docking studies showing a certain proximity between triazole and Tyr178. Moreover, the interaction of the hydroxylated ligands with the receptor was not as extended as in the compounds belonging to the corresponding series, with the exception of compound 4 having 2-aminobenzimidazole as the arginine bioisostere, in agreement with biological assay results showing reduced binding capability for the hydroxylated peptidomimetics.
PMID: 26818999 [PubMed - as supplied by publisher]
[NMR paper] An NMR and MD modeling insight into nucleation of 1,2-alkanediols: selective crystallization of lipase-catalytically resolved enantiomers from the reaction mixtures.
An NMR and MD modeling insight into nucleation of 1,2-alkanediols: selective crystallization of lipase-catalytically resolved enantiomers from the reaction mixtures.
http://www.bionmr.com//www.ncbi.nlm.nih.gov/corehtml/query/egifs/http:--pubs.acs.org-images-pubmed-acspubs.jpg Related Articles An NMR and MD modeling insight into nucleation of 1,2-alkanediols: selective crystallization of lipase-catalytically resolved enantiomers from the reaction mixtures.
J Org Chem. 2013 Dec 20;78(24):12795-801
Authors: Parve O, Reile I, Parve J, Kasvandik S,...
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[NMR paper] Determination of the binding epitope of RGD-peptidomimetics to ?v?3 and ?(IIb)?3 integrin-rich intact cells by NMR and computational studies.
Determination of the binding epitope of RGD-peptidomimetics to ?v?3 and ?(IIb)?3 integrin-rich intact cells by NMR and computational studies.
http://www.bionmr.com//www.ncbi.nlm.nih.gov/corehtml/query/egifs/http:--www.rsc.org-images-entities-char_z_RSClogo.gif Related Articles Determination of the binding epitope of RGD-peptidomimetics to ?v?3 and ?(IIb)?3 integrin-rich intact cells by NMR and computational studies.
Org Biomol Chem. 2013 Jun 21;11(23):3886-93
Authors: Guzzetti I, Civera M, Vasile F, Araldi EM, Belvisi L, Gennari C, Potenza D, Fanelli R,...
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[NMR paper] Structure optimization of 2-benzamidobenzoic acids as PqsD inhibitors for Pseudomonas aeruginosa infections and elucidation of binding mode by SPR, STD NMR, and molecular docking.
Structure optimization of 2-benzamidobenzoic acids as PqsD inhibitors for Pseudomonas aeruginosa infections and elucidation of binding mode by SPR, STD NMR, and molecular docking.
http://www.bionmr.com//www.ncbi.nlm.nih.gov/corehtml/query/egifs/http:--pubs.acs.org-images-pubmed-acspubs.jpg Related Articles Structure optimization of 2-benzamidobenzoic acids as PqsD inhibitors for Pseudomonas aeruginosa infections and elucidation of binding mode by SPR, STD NMR, and molecular docking.
J Med Chem. 2013 Aug 8;56(15):6146-55
Authors: Weidel E, de Jong JC, Brengel...
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[NMR paper] Molecular imaging of cancer cells using a bacteriophage-based 129Xe NMR biosensor.
Molecular imaging of cancer cells using a bacteriophage-based 129Xe NMR biosensor.
http://www.bionmr.com//www.ncbi.nlm.nih.gov/corehtml/query/egifs/http:--media.wiley.com-assets-2250-98-WileyOnlineLibrary-Button_120x27px_FullText.gif Related Articles Molecular imaging of cancer cells using a bacteriophage-based 129Xe NMR biosensor.
Angew Chem Int Ed Engl. 2013 Apr 26;52(18):4849-53
Authors: Palaniappan KK, Ramirez RM, Bajaj VS, Wemmer DE, Pines A, Francis MB
PMID: 23554263
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NMR structures of the histidine-rich peptide LAH4 in micellar environments: membrane insertion, pH-dependent mode of antimicrobial action, and DNA transfection.
NMR structures of the histidine-rich peptide LAH4 in micellar environments: membrane insertion, pH-dependent mode of antimicrobial action, and DNA transfection.
NMR structures of the histidine-rich peptide LAH4 in micellar environments: membrane insertion, pH-dependent mode of antimicrobial action, and DNA transfection.
Biophys J. 2010 Oct 20;99(8):2507-15
Authors: Georgescu J, Munhoz VH, Bechinger B
The LAH4 family of histidine-rich peptides exhibits potent antimicrobial and DNA transfection activities, both of which require interactions...
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[NMR paper] A combined STD-NMR/molecular modeling protocol for predicting the binding modes of th
A combined STD-NMR/molecular modeling protocol for predicting the binding modes of the glycosidase inhibitors kifunensine and salacinol to Golgi alpha-mannosidase II.
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Biochemistry. 2005 May 10;44(18):6729-37
Authors: Wen X, Yuan Y, Kuntz DA, Rose DR, Pinto BM
A combined STD-NMR/molecular modeling protocol to probe the binding modes of the glycosidase inhibitors...
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11-25-2010 08:21 PM
[NMR paper] Structural insight into human Zn(2+)-bound S100A2 from NMR and homology modeling.
Structural insight into human Zn(2+)-bound S100A2 from NMR and homology modeling.
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Biochem Biophys Res Commun. 2001 Oct 26;288(2):462-7
Authors: Randazzo A, Acklin C, Schäfer BW, Heizmann CW, Chazin WJ
The S100 subfamily of EF-hand proteins is distinguished by the binding of Zn(2+) in addition to Ca(2+). In an effort to understand the role of Zn(2+) in modulating the activity of S100 proteins, we have carried out heteronuclear NMR studies of...
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[NMR paper] Structures of the platelet calcium- and integrin-binding protein and the alphaIIb-int
Structures of the platelet calcium- and integrin-binding protein and the alphaIIb-integrin cytoplasmic domain suggest a mechanism for calcium-regulated recognition; homology modelling and NMR studies.
Related Articles Structures of the platelet calcium- and integrin-binding protein and the alphaIIb-integrin cytoplasmic domain suggest a mechanism for calcium-regulated recognition; homology modelling and NMR studies.
J Mol Recognit. 2000 Mar-Apr;13(2):83-92
Authors: Hwang PM, Vogel HJ
Calcium- and integrin-binding protein (CIB) binds to the...