Adhesion/growth-regulatory galectins tested in combination: evidence for formation of hybrids as heterodimers

2018 ◽  
Vol 475 (5) ◽  
pp. 1003-1018 ◽  
Author(s):  
Michelle C. Miller ◽  
Anna-Kristin Ludwig ◽  
Kanin Wichapong ◽  
Herbert Kaltner ◽  
Jürgen Kopitz ◽  
...  
Keyword(s):  
Quantum Coherence ◽  
Cross Linking ◽  
Heteronuclear Single Quantum Coherence ◽  
Single Quantum ◽  
Supportive Evidence ◽  
Cell Binding ◽  
Effector Molecules ◽  
Galectin 3 ◽  
Dynamics Simulations

The delineation of the physiological significance of protein (lectin)–glycan recognition and the structural analysis of individual lectins have directed our attention to studying them in combination. In this report, we tested the hypothesis of hybrid formation by using binary mixtures of homodimeric galectin-1 and -7 as well as a proteolytically truncated version of chimera-type galectin-3. Initial supportive evidence is provided by affinity chromatography using resin-presented galectin-7. Intriguingly, the extent of cell binding by cross-linking of surface counter-receptor increased significantly for monomeric galectin-3 form by the presence of galectin-1 or -7. Pulsed-field gradient NMR (nuclear magnetic resonance) diffusion measurements on these galectin mixtures indicated formation of heterodimers as opposed to larger oligomers. 15N-1H heteronuclear single quantum coherence NMR spectroscopy and molecular dynamics simulations allowed us to delineate how different galectins interact in the heterodimer. The possibility of domain exchange between galectins introduces a new concept for understanding the spectrum of their functionality, particularly when these effector molecules are spatially and temporally co-expressed as found in vivo.

scholarly journals Immunoinformatic design of a COVID-19 subunit vaccine using entire structural immunogenic epitopes of SARS-CoV-2

2020 ◽  
Vol 10 (1) ◽  
Author(s):  
Esmaeil Behmard ◽  
Bijan Soleymani ◽  
Ali Najafi ◽  
Ebrahim Barzegari
Keyword(s):  
A Priori ◽  
3D Structure ◽  
Free Energy Calculations ◽  
Structural Proteins ◽  
Toll Like Receptor ◽  
Cell Binding ◽  
Human Immune System ◽  
Human Immune ◽  
Dynamics Simulations

AbstractCoronavirus disease 2019 (COVID-19) is an acute pneumonic disease, with no prophylactic or specific therapeutical solution. Effective and rapid countermeasure against the spread of the disease’s associated virus, SARS-CoV-2, requires to incorporate the computational approach. In this study, we employed various immunoinformatics tools to design a multi-epitope vaccine polypeptide with the highest potential for activating the human immune system against SARS-CoV-2. The initial epitope set was extracted from the whole set of viral structural proteins. Potential non-toxic and non-allergenic T-cell and B-cell binding and cytokine inducing epitopes were then identified through a priori prediction. Selected epitopes were bound to each other with appropriate linkers, followed by appending a suitable adjuvant to increase the immunogenicity of the vaccine polypeptide. Molecular modelling of the 3D structure of the vaccine construct, docking, molecular dynamics simulations and free energy calculations confirmed that the vaccine peptide had high affinity for Toll-like receptor 3 binding, and that the vaccine-receptor complex was highly stable. As our vaccine polypeptide design captures the advantages of structural epitopes and simultaneously integrates precautions to avoid relevant side effects, it is suggested to be promising for elicitation of an effective and safe immune response against SARS-CoV-2 in vivo.

scholarly journals Establishing lignin structure-upgradeability relationships using quantitative 1H–13C heteronuclear single quantum coherence nuclear magnetic resonance (HSQC-NMR) spectroscopy

2019 ◽  
Vol 10 (35) ◽  
pp. 8135-8142 ◽  
Author(s):  
Masoud Talebi Amiri ◽  
Stefania Bertella ◽  
Ydna M. Questell-Santiago ◽  
Jeremy S. Luterbacher
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Nmr Spectroscopy ◽  
Magnetic Resonance ◽  
Quantum Coherence ◽  
Heteronuclear Single Quantum Coherence ◽  
Single Quantum ◽  
Nmr Method ◽  
Nuclear Magnetic ◽  
Lignin Structure

By using a quantitative HSQC-NMR method to measure chemical functionalities within the structure of isolated lignin samples, lignin's upgradability can be very precisely predicted.

scholarly journals In vivo spatially localized high resolution1H MRS via intermolecular single-quantum coherence of rat brain at 7 T

2012 ◽  
Vol 37 (2) ◽  
pp. 359-364 ◽  
Author(s):  
Xiaohong Cui ◽  
Jianfeng Bao ◽  
Yuqing Huang ◽  
Shuhui Cai ◽  
Zhong Chen
Keyword(s):  
Rat Brain ◽  
Quantum Coherence ◽  
Single Quantum

[1H,15N] Heteronuclear Single Quantum Coherence NMR Study of the Mechanism of Aquation of Platinum(IV) Ammine Complexes

2008 ◽  
Vol 47 (17) ◽  
pp. 7673-7680 ◽  
Author(s):  
Murray S. Davies ◽  
Matthew D. Hall ◽  
Susan J. Berners-Price ◽  
Trevor W. Hambley
Keyword(s):  
Quantum Coherence ◽  
Heteronuclear Single Quantum Coherence ◽  
Single Quantum ◽  
Ammine Complexes ◽  
Nmr Study

scholarly journals From structural to functional glycomics: core substitutions as molecular switches for shape and lectin affinity of N-glycans

2009 ◽  
Vol 390 (7) ◽  
Author(s):  
Sabine André ◽  
Tibor Kožár ◽  
Shuji Kojima ◽  
Carlo Unverzagt ◽  
Hans-Joachim Gabius
Keyword(s):  
Molecular Switches ◽  
Cell Binding ◽  
General Importance ◽  
Functional Consequences ◽  
Definite Structure ◽  
Dynamics Simulations ◽  
Biochemical Signals ◽  
The Given ◽  
Pharmacokinetic Behavior

Abstract Glycan epitopes of cellular glycoconjugates act as versatile biochemical signals (sugar coding). Here, we test the hypothesis that the common N-glycan modifications by core fucosylation and introduction of the bisecting N-acetylglucosamine moiety have long-range effects with functional consequences. Molecular dynamics simulations indicate a shift in conformational equilibria between linear extension or backfolding of the glycan antennae upon substitution. We also present a new fingerprint-like mode of presentation for this multi-parameter system. In order to delineate definite structure-function relationships, we strategically combined chemoenzymatic synthesis with bioassaying cell binding and the distribution of radioiodinated neoglycoproteins in vivo. Of clinical relevance, tailoring the core region affects serum clearance markedly, e.g., prolonging circulation time for the neoglycoprotein presenting the N-glycan with both substitutions. α2,3-Sialylation is another means toward this end, similarly seen for type II branching in triantennary N-glycans. This discovery signifies that rational glycoengineering along the given lines is an attractive perspective to optimize pharmacokinetic behavior of glycosylated pharmaproteins. Of general importance for the concept of the sugar code, the presented results teach the fundamental lesson that N-glycan core substitutions convey distinct characteristics to the concerned oligosaccharide relevant for cis and trans biorecognition processes. These modifications are thus molecular switches.

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