Celastrol binds to its target protein via specific noncovalent interactions and reversible covalent bonds

2018 ◽  
Vol 54 (91) ◽  
pp. 12871-12874 ◽  
Author(s):  
Duo Zhang ◽  
Ziwen Chen ◽  
Chaochao Hu ◽  
Siwei Yan ◽  
Zhuoer Li ◽  
...  
Keyword(s):  
Noncovalent Interactions ◽  
Binding Specificity ◽  
Target Protein ◽  
Covalent Bonds ◽  
Reversible Covalent

Celastrol binding to its target protein Nur77 requires specific noncovalent interactions that position celastrol close to a specific cysteine and furthermore confer its binding specificity.

The Underlying Chemistry of Self-Healing Materials

MRS Bulletin ◽  
2008 ◽  
Vol 33 (8) ◽  
pp. 759-765 ◽  
Author(s):  
Kyle A. Williams ◽  
Daniel R. Dreyer ◽  
Christopher W. Bielawski
Keyword(s):  
Ring Opening ◽  
State Of The Art ◽  
Noncovalent Interactions ◽  
Self Healing ◽  
Covalent Bonds ◽  
The Past ◽  
Ring Opening Reactions ◽  
Ligand Interactions ◽  
Reversible Covalent ◽  
Metal Ligand

AbstractOver the past ten years, a broad range of self-healing materials, systems that can detect when they have been damaged and heal themselves either spontaneously or with the aid of a stimulus, has emerged. Although many unique compositions and components are used to create these materials, they all employ basic chemical reactions to facilitate repair processes. Kinetically controlled ring-opening reactions and reversible metal–ligand interactions have proven useful in autonomic self-healing materials, which require no stimulus (other than the formation of damage) for operation. In contrast, nonautonomic self-healing materials, which require some type of externally applied stimulus (such as heat or light) to enable healing functions, have capitalized on chemistries that utilize either reversible covalent bonds or various types of noncovalent interactions. This review describes the underlying chemistries used in state-of-the-art self-healing materials, as well as those currently in development.

Using reversible non-covalent and covalent bonds to create assemblies and equilibrating molecular networks that survive 5 molar urea

2019 ◽  
Vol 17 (8) ◽  
pp. 2081-2086 ◽  
Author(s):  
Meagan A. Beatty ◽  
Aidan T. Pye ◽  
Alok Shaurya ◽  
Belim Kim ◽  
Allison J. Selinger ◽  
...  
Keyword(s):  
Self Assembly ◽  
Noncovalent Interactions ◽  
Molecular Networks ◽  
Covalent Bonds ◽  
Reversible Covalent

Molecules that assemble through reversible covalent and noncovalent interactions achieve self-assembly at extreme levels of urea and NaCl.

scholarly journals Exploiting thermally-reversible covalent bonds for the controlled release of microencapsulated isocyanate crosslinkers

2019 ◽  
Vol 135 ◽  
pp. 23-31 ◽  
Author(s):  
M.E. Budd ◽  
R. Stephens ◽  
A. Afsar ◽  
S. Salimi ◽  
W. Hayes
Keyword(s):  
Controlled Release ◽  
Covalent Bonds ◽  
Reversible Covalent

Self-Healing Polymers Based on Reversible Covalent Bonds

2015 ◽  
pp. 1-58 ◽  
Author(s):  
Natascha Kuhl ◽  
Stefan Bode ◽  
Martin D. Hager ◽  
Ulrich S. Schubert
Keyword(s):  
Self Healing ◽  
Covalent Bonds ◽  
Reversible Covalent

On the transfer of theoretical multipole parameters for restoring static electron density and revealing and treating atomic anharmonic motion. Features of chemical bonding in crystals of an isocyanuric acid derivative

2021 ◽  
Vol 77 (6) ◽  
Author(s):  
Sergey A. Shteingolts ◽  
Julia K. Voronina ◽  
Liliya F. Saifina ◽  
Marina M. Shulaeva ◽  
Vyacheslav E. Semenov ◽  
...  
Keyword(s):  
Electron Density ◽  
Acid Derivative ◽  
Noncovalent Interactions ◽  
Initial Guess ◽  
Atomic Motion ◽  
Total Probability ◽  
Electronic Temperature ◽  
Covalent Bonds ◽  
Isocyanuric Acid ◽  
Static Electron

The crystal and electronic structure of an isocyanuric acid derivative was studied by high-resolution single-crystal X-ray diffraction within the Hansen–Coppens multipole formalism. The observed deformation electron density shows signs of thermal smearing. The experimental picture meaningfully assigned to the consequences of unmodelled anharmonic atomic motion. Straightforward simultaneous refinement of all parameters, including Gram–Charlier coefficients, resulted in more significant distortion of apparent static electron density, even though the residual density became significantly flatter and more featureless. Further, the method of transferring multipole parameters from the model refined against theoretical structure factors as an initial guess was employed, followed by the subsequent block refinement of Gram–Charlier coefficients and the other parameters. This procedure allowed us to appropriately distinguish static electron density from the contaminant smearing effects of insufficiently accounted atomic motion. In particular, some covalent bonds and the weak π...π interaction between isocyanurate moieties were studied via the mutual penetration of atomic-like kinetic and electrostatic potential φ-basins with complementary atomic ρ-basins. Further, local electronic temperature was applied as an advanced descriptor for both covalent bonds and noncovalent interactions. Total probability density function (PDF) of nuclear displacement showed virtually no negative regions close to and around the atomic nuclei. The distribution of anharmonic PDF to a certain extent matched the residual electron density from the multipole model before anharmonic refinement. No signs of disordering of the sulfonyl group hidden in the modelled anharmonic motion were found in the PDF.

scholarly journals Pillararenes Trimer for Self-Assembly

Nanomaterials ◽  
2020 ◽  
Vol 10 (4) ◽  
pp. 651 ◽  
Author(s):  
Huacheng Zhang ◽  
Zhaona Liu ◽  
Hui Fu
Keyword(s):  
Self Assembly ◽  
Driving Forces ◽  
Click Reaction ◽  
Noncovalent Interactions ◽  
Coupling Reaction ◽  
Covalent Bonds ◽  
Guest Molecules ◽  
Palladium Catalyzed ◽  
Noncovalent Bonds ◽  
External Stimuli

Pillararenes trimer with particularly designed structural geometry and excellent capacity of recognizing guest molecules is a very efficient and attractive building block for the fabrication of advanced self-assembled materials. Pillararenes trimers could be prepared via both covalent and noncovalent bonds. The classic organic synthesis reactions such as click reaction, palladium-catalyzed coupling reaction, amidation, esterification, and aminolysis are employed to build covalent bonds and integrate three pieces of pillararenes subunits together into the “star-shaped” trimers and linear foldamers. Alternatively, pillararenes trimers could also be assembled in the form of host-guest inclusions and mechanically interlocked molecules via noncovalent interactions, and during those procedures, pillararenes units contribute the cavity for recognizing guest molecules and act as a “wheel” subunit, respectively. By fully utilizing the driving forces such as host-guest interactions, charge transfer, hydrophobic, hydrogen bonding, and C–H…π and π–π stacking interactions, pillararenes trimers-based supramolecular self-assemblies provide a possibility in the construction of multi-dimensional materials such as vesicular and tubular aggregates, layered networks, as well as frameworks. Interestingly, those assembled materials exhibit interesting external stimuli responsiveness to e.g., variable concentrations, changed pH values, different temperature, as well as the addition/removal of competition guests and ions. Thus, they could further be used for diverse applications such as detection, sorption, and separation of significant multi-analytes including metal cations, anions, and amino acids.

scholarly journals Build-To-Specification Vanillin and Phloroglucinol Derived Biobased Epoxy-Amine Vitrimers

Polymers ◽  
2020 ◽  
Vol 12 (11) ◽  
pp. 2645
Author(s):  
Aratz Genua ◽  
Sarah Montes ◽  
Itxaso Azcune ◽  
Alaitz Rekondo ◽  
Samuel Malburet ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Renewable Resources ◽  
Diglycidyl Ether ◽  
Vanillyl Alcohol ◽  
Molecular Architecture ◽  
Covalent Bonds ◽  
Thermoset Resins ◽  
Epoxy Amine ◽  
Reversible Covalent ◽  
Epoxy Matrices

Epoxy resins are widely used in the composite industry due to their dimensional stability, chemical resistance, and thermo-mechanical properties. However, these thermoset resins have important drawbacks. (i) The vast majority of epoxy matrices are based on non-renewable fossil-derived materials, and (ii) the highly cross-linked molecular architecture hinders their reprocessing, repairing, and recycling. In this paper, those two aspects are addressed by combining novel biobased epoxy monomers derived from renewable resources and dynamic crosslinks. Vanillin (lignin) and phloroglucinol (sugar bioconversion) precursors have been used to develop bi- and tri-functional epoxy monomers, diglycidyl ether of vanillyl alcohol (DGEVA) and phloroglucinol triepoxy (PHTE) respectively. Additionally, reversible covalent bonds have been incorporated in the network by using an aromatic disulfide-based diamine hardener. Four epoxy matrices with different ratios of epoxy monomers (DGEVA/PHTE wt%: 100/0, 60/40, 40/60, and 0/100) were developed and fully characterized in terms of thermal and mechanical properties. We demonstrate that their performances are comparable to those of commonly used fossil fuel-based epoxy thermosets with additional advanced reprocessing functionalities.

scholarly journals Conserved Mode of Interaction between Yeast Bro1 Family V Domains and YP(X) n L Motif-Containing Target Proteins

2015 ◽  
Vol 14 (10) ◽  
pp. 976-982 ◽  
Author(s):  
Yoko Kimura ◽  
Mirai Tanigawa ◽  
Junko Kawawaki ◽  
Kenji Takagi ◽  
Tsunehiro Mizushima ◽  
...  
Keyword(s):  
Protein Tyrosine Phosphatase ◽  
Mammalian Cells ◽  
Tyrosine Phosphatase ◽  
Binding Specificity ◽  
Target Protein ◽  
Target Proteins ◽  
Protein Tyrosine ◽  
Hydrophobic Groove ◽  
Domain Protein ◽  
Common Architecture

ABSTRACT Yeast Bro1 and Rim20 belong to a family of proteins which possess a common architecture of Bro1 and V domains. Alix and His domain protein tyrosine phosphatase (HD-PTP), mammalian Bro1 family proteins, bind YP(X) n L ( n = 1 to 3) motifs in their target proteins through their V domains. In Alix, the Phe residue, which is located in the hydrophobic groove of the V domain, is critical for binding to the YP(X) n L motif. Although the overall sequences are not highly conserved between mammalian and yeast V domains, we show that the conserved Phe residue in the yeast Bro1 V domain is important for binding to its YP(X) n L-containing target protein, Rfu1. Furthermore, we show that Rim20 binds to its target protein Rim101 through the interaction between the V domain of Rim20 and the YPIKL motif of Rim101. The mutation of either the critical Phe residue in the Rim20 V domain or the YPIKL motif of Rim101 affected the Rim20-mediated processing of Rim101. These results suggest that the interactions between V domains and YP(X) n L motif-containing proteins are conserved from yeast to mammalian cells. Moreover, the specificities of each V domain to their target protein suggest that unidentified elements determine the binding specificity.

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