Related ArticlesInsights into the Binding of Cyclic RGD Peptidomimetics to ?5?1 Integrin by using Live-Cell NMR And Computational Studies.
ChemistryOpen. 2017 Feb;6(1):128-136
Authors: Guzzetti I, Civera M, Vasile F, Arosio D, Tringali C, Piarulli U, Gennari C, Pignataro L, Belvisi L, Potenza D
Abstract
The interaction of a small library of cyclic DKP-RGD peptidomimetics with ?5?1 integrin has been investigated by means of an integrated experimental and computational approach. Bioaffinity NMR techniques, including saturation transfer difference (STD) and transferred NOESY, were applied to the ligands in a suspension of intact MDA-MB-231 breast cancer cells, in which integrin ?5?1 is highly expressed. The NMR data were compared with the docking calculations of the RGD ligands in the crystal structure of the ?5?1 binding site, and were integrated with competitive binding assays to the purified ?5?1 integrin. Ligand binding epitopes involve protons of both the RGD moiety and the DKP scaffold, although the stereochemistry and the functionalization of the DKP scaffold as well as the macrocycle conformation determine a great variability in the interaction. The ligand showing the highest number of STD signals is also the most potent ?5?1 ligand of the series, displaying a nanomolar IC50 value.
[NMR paper] A Combined NMR and Computational Approach to Determine the RGDechi-hCit-?v ?3 Integrin Recognition Mode in Isolated Cell Membranes.
A Combined NMR and Computational Approach to Determine the RGDechi-hCit-?v ?3 Integrin Recognition Mode in Isolated Cell Membranes.
Related Articles A Combined NMR and Computational Approach to Determine the RGDechi-hCit-?v ?3 Integrin Recognition Mode in Isolated Cell Membranes.
Chemistry. 2016 Jan 11;22(2):681-93
Authors: Farina B, de Paola I, Russo L, Capasso D, Liguoro A, Gatto AD, Saviano M, Pedone PV, Di Gaetano S, Malgieri G, Zaccaro L, Fattorusso R
Abstract
The critical role of integrins in tumor progression and...
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07-01-2016 03:06 AM
[NMR paper] Insight to the binding mode of triazole RGD-peptidomimetics to integrin-rich cancer cells by NMR and molecular modeling.
Insight to the binding mode of triazole RGD-peptidomimetics to integrin-rich cancer cells by NMR and molecular modeling.
Related Articles Insight 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...
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01-29-2016 04:20 PM
NMR studies of protein folding and binding in cells and cell-like environments
NMR studies of protein folding and binding in cells and cell-like environments
Publication date: February 2015
Source:Current Opinion in Structural Biology, Volume 30</br>
Author(s): Austin E Smith , Zeting Zhang , Gary J Pielak , Conggang Li</br>
Proteins function in cells where the concentration of macromolecules can exceed 300g/L. The ways in which this crowded environment affects the physical properties of proteins remain poorly understood. We summarize recent NMR-based studies of protein folding and binding conducted in cells and in vitro under crowded...
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12-04-2014 04:37 AM
[NMR paper] Cell-compatible, integrin-targeted cryptophane-(129)Xe NMR biosensors.
Cell-compatible, integrin-targeted cryptophane-(129)Xe NMR biosensors.
Related Articles Cell-compatible, integrin-targeted cryptophane-(129)Xe NMR biosensors.
Chem Sci. 2011 Jun;2(6):1103-1110
Authors: Seward GK, Bai Y, Khan NS, Dmochowski IJ
Abstract
Peptide-modified cryptophane enables sensitive detection of protein analytes using hyperpolarized (129)Xe NMR spectroscopy. Here we report improved targeting and delivery of cryptophane to cells expressing ?v?3 integrin receptor, which is overexpressed in many human cancers....
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11-06-2014 08:45 PM
[NMR paper] Live Cell NMR.
Live Cell NMR.
Related Articles Live Cell NMR.
Annu Rev Biophys. 2014 May 6;43:171-192
Authors: Freedberg DI, Selenko P
Abstract
Ever since scientists realized that cells are the basic building blocks of all life, they have been developing tools to look inside them to reveal the architectures and mechanisms that define their biological functions. Whereas "looking into cells" is typically said in reference to optical microscopy, high-resolution in-cell and on-cell nuclear magnetic resonance (NMR) spectroscopy is a powerful method...
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06-05-2014 05:51 PM
[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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03-19-2014 10:43 PM
[NMR paper] Quantitative comparison of protein dynamics in live cells and in vitro by in-cell (19)F-NMR.
Quantitative comparison of protein dynamics in live cells and in vitro by in-cell (19)F-NMR.
Quantitative comparison of protein dynamics in live cells and in vitro by in-cell (19)F-NMR.
Chem Commun (Camb). 2013 Feb 26;
Authors: Takaoka Y, Kioi Y, Morito A, Otani J, Arita K, Ashihara E, Ariyoshi M, Tochio H, Shirakawa M, Hamachi I
Abstract
Here we describe how a (19)F-probe incorporated into an endogenous protein by a chemical biology method revealed protein dynamics. By explicit determination of ligand-bound and unbound structures with...
Insights into the Binding of Cyclic RGD Peptidomimetics to ?5?1 Integrin by using Live-Cell NMR And Computational Studies.
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