Browse
Submit Data
Databases
API
Help

Dataset Information

11 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

A V(iii)-induced metallogel with solvent stimuli-responsive properties: structural proof-of-concept with MD simulations.

ABSTRACT: A new solvent stimuli-responsive metallogel (VGel) was synthesized through the introduction of vanadium ions into an adenine (Ade) and 1,3,5-benzene tricarboxylic acid (BTC) organogel, and its supramolecular self-assembly was investigated from a computational viewpoint. A relationship between the synthesized VGel integrity and the self-assembly of its components is demonstrated by a broad range of molecular dynamics (MD) simulations, an aspect that has not yet been explored for such a complex metallogel in particular. MD simulations and Voronoi tessellation assessments, both in agreement with experimental data, confirm the gel formation. Based on excellent water stability and the ethanol/methanol stimuli-responsive feature of the VGel an easy-to-use visualization assay for the detection of counterfeit liquor with a 6% (v/v) methanol limit of detection in 40% (v/v) ethanol is reported. These observations provide a cheap and technically simple method and are a step towards the immersible screening of similar molecules in methanol-spiked beverages.

SUBMITTER: Sedghiniya S

PROVIDER: S-EPMC9043536 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

Rhodamine-Installed Polynorbornenes: Molecular Design, Structure, and Stimuli-Responsive Properties.

Project description:The synthesis of a number of tailored architectures of rhodamine dye-norbornene conjugate monomers and corresponding homopolymers derived from them is described. The impact of the monomer architecture on the mechanochromic, photochromic, and thermochromic properties of rhodamine-modified polynorbornenes is reported. Color changes were caused by the reversible interconversion between the "open" and "closed" spirolactam form of the covalently attached dye. Monomers were synthesized in two principle architectures that varied on: (1) the number of polymerizable norbornene groups tethered to a bifunctional rhodamine dye; (2) the presence of flexible methylene spacers between the dye and the polymerizable norbornene groups. Introduction of norbornene groups on each of the two hydroxy groups of a bifunctional rhodamine resulted in a cross-linked polymer that exhibited better mechanochromic, photochromic, and thermochromic properties compared to the corresponding polymer without cross-links, derived from the derivatization of bifunctional rhodamine with only one norbornene. The introduction of flexible methylene spacers between the two polymerizable norbornenes and the dye molecule resulted in a polymeric framework with rapidly reversible color-changing properties upon mechanical or photostimulation. The ideal monomer molecular structure, whereby (1) attaching norbornene on both sides of the rhodamine dye and (2) methylene spacers between the dye and norbornenes on both sides afforded the nonpareil polymer structure that was capable of thermoreversible mechanochromic and photochromic features, and irreversible thermochromic features. These new materials may find utility as multi-stimuli-responsive soft materials.

| S-EPMC8210439 | biostudies-literature

Using radio astronomical receivers for molecular spectroscopic characterization in astrochemical laboratory simulations: A proof of concept.

Project description:We present a proof of concept on the coupling of radio astronomical receivers and spectrometers with chemical reactors and the performances of the resulting setup for spectroscopy and chemical simulations in laboratory astrophysics. Several experiments including cold plasma generation and UV photochemistry were performed in a 40 cm long gas cell placed in the beam path of the Aries 40 m radio telescope receivers operating in the 41-49 GHz frequency range interfaced with fast Fourier transform spectrometers providing 2 GHz bandwidth and 38 kHz resolution. The impedance matching of the cell windows has been studied using different materials. The choice of the material and its thickness was critical to obtain a sensitivity identical to that of standard radio astronomical observations. Spectroscopic signals arising from very low partial pressures of CH3OH, CH3CH2OH, HCOOH, OCS, CS, SO2 (<10-3 mbar) were detected in a few seconds. Fast data acquisition was achieved allowing for kinetic measurements in fragmentation experiments using electron impact or UV irradiation. Time evolution of chemical reactions involving OCS, O2 and CS2 was also observed demonstrating that reactive species, such as CS, can be maintained with high abundance in the gas phase during these experiments.

| S-EPMC5741178 | biostudies-literature

Stimuli-Responsive Thiomorpholine Oxide-Derived Polymers with Tailored Hydrophilicity and Hemocompatible Properties.

Project description:Thermo-responsive hydrophilic polymers, including those showing tuneable lower critical solution temperature (LCST), represent a continuous subject of exploration for a variety of applications, but particularly in nanomedicine. Since biological pH changes can inform the organism about the presence of disequilibrium or diseases, the development of dual LCST/pH-responsive hydrophilic polymers with biological potential is an attractive subject in polymer science. Here, we present a novel polymer featuring LCST/pH double responsiveness. The monomer ethylthiomorpholine oxide methacrylate (THOXMA) can be polymerised via the RAFT process to obtain well-defined polymers. Copolymers with hydroxyethyl methacrylate (HEMA) were prepared, which allowed the tuning of the LCST behaviour of the polymers. Both, the LCST behaviour and pH responsiveness of hydrophilic PTHOXMA were tested by following the evolution of particle size by dynamic light scattering (DLS). In weak and strong alkaline conditions, cloud points ranged between 40-60 °C, while in acidic medium no LCST was found due to the protonation of the amine of the THOX moieties. Additional cytotoxicity assays confirmed a high biocompatibility of PTHOXMA and haemolysis and aggregation assays proved that the thiomorpholine oxide-derived polymers did not cause aggregation or lysis of red blood cells. These preliminary results bode well for the use of PTHOXMA as smart material in biological applications.

| S-EPMC9268026 | biostudies-literature

Triethylenetetramine-Based Semiconducting Fe(III) Metallogel: Effective Catalyst for Aryl-S Coupling.

Project description:A fascinating way to originate a mechanically stable metallogel of ferric ions with metal-coordinating organic ligand triethylenetetramine through direct mixing of their water solutions in a stoichiometric ratio is achieved under ambient conditions. The rheological study established the mechanical property of the Fe(III) metallogel. A cashew-shaped microstructure of the metallogel was observed by FESEM analysis. The electrical property of the Fe(III) metallogel was also carefully scrutinized. The semiconducting features like the Schottky barrier diode property of the Fe(III) metallogel were explored. The catalytic role of the Fe(III) metallogel was also critically explored. The Fe(III) metallogel shows an excellent catalytic property toward the synthesis of aryl thioethers via a C-S coupling reaction under mild reaction conditions without the use of any organic solvent.

| S-EPMC7033679 | biostudies-literature

Fe(iii) phytate metallogel as a prototype anhydrous, intermediate temperature proton conductor.

Project description:A proton conducting metallogel [FNPA; ferric nitrate (FN)-phytic acid (PA)] is synthesized by immobilizing a protogenic ligand (phytic acid) using iron(iii) nitrate in DMF. The xerogel shows high proton conductivity of 2.4 × 10-2 S cm-1 at 120 °C, the best value known among all metal organic materials (MOMs). Marking the first such attempt in MOMs, an electrode made using the xerogel showed a power density of 0.94 mW cm-2 at 0.6 V under dry fuel cell conditions.

| S-EPMC5491955 | biostudies-literature

Thinking outside the Laboratory: Analyses of Antibody Structure and Dynamics within Different Solvent Environments in Molecular Dynamics (MD) Simulations.

Project description:Monoclonal antibodies (mAbs) have revolutionized the biomedical field, directly influencing therapeutics and diagnostics in the biopharmaceutical industry, while continuing advances in computational efficiency have enabled molecular dynamics (MD) simulations to provide atomistic insight into the structure and function of mAbs. Despite the success of MD tools, further optimizations are still required to enhance the computational efficiency of complex mAb simulations. This issue can be tackled by changing the way the solvent system is modelled to reduce the number of atoms to be tracked but must be done without compromising the accuracy of the simulations. In this work, the structure of the IgG2a antibody was analyzed in three solvent systems: explicit water and ions, implicit water and ions, and implicit water and explicit ions. Root-mean-square distance (RMSD), root-mean-square fluctuations (RMSF), and interchain angles were used to quantify structural changes. The explicit system provides the most atomistic detail but is ~6 times slower in its exploration of configurational space and required ~4 times more computational time on our supercomputer than the implicit simulations. Overall, the behavior of the implicit and explicit simulations is quantifiably similar, with the inclusion of explicit ions in the implicit simulation stabilizing the antibody to reproduce well the statistical fluctuations of the fully explicit system. Therefore, this approach holds promise to maximize the use of computational resources to explore antibody behavior.

| S-EPMC6640683 | biostudies-literature

Manipulating Metallogel Properties by Luminogens and Their Applications in Cell Imaging.

Project description:Manipulating gelation properties of the isomeric zinc-terpyridine complexes C-1 (nongelator) and C-2 (gelator) using three different luminescent dyes, viz., acridine yellow (AY), ethidium bromide (EB), and azido-boron dipyrromethene, have been described. Hybrid gels created by the combination of C-1, C-2, and above-mentioned dyes have been termed complex-luminogen mixed gels (CLMGs). Ensuing CLMGs have been thoroughly characterized by spectral, morphological, and rheological studies. Cytotoxicity measurements and imaging against breast cancer cell line MDA-MB-231 unveiled that three out of the five CLMGs can be effectively used for cell imaging. Interestingly, direct use of the metal-containing hybrid gels for live cell imaging which is a distinctive approach, has been successfully achieved with significantly encouraging results.

| S-EPMC6044964 | biostudies-literature

Molecular phenotyping empowers drug discovery: a proof-of-concept study

Project description:Today, novel candidate therapeutics are identified in an environment which is intrinsically different from the clinical context in which they are ultimately evaluated. We present a strategy that allows biological relevance to be assessed in the early stages of drug discovery. Using molecular phenotyping and an in vitro model of diabetic cardiomyopathy, we show that by quantifying pathway reporter gene expression, molecular phenotyping can cluster compounds based on pathway profiles and dissect associations between pathway activities and disease phenotypes simultaneously. Molecular phenotyping identified a class of calcium-signaling modulators that can reverse disease-regulated pathways and phenotypes, which was validated by structurally distinct compounds of relevant classes. The technique was applicable to compounds with a range of binding specificities and detected false-positive hits missed by classical phenotypic assays. Our results advocate application of molecular phenotyping in drug discovery, promoting biological relevance as a key selection criterion early in the drug development cascade.

2017-05-24 | GSE89972 | GEO

Smartchip targeted resequencing proof of concept

Project description:Target enrichment using parallel nanoliter quantitative PCR amplification

| PRJEB4408 | ENA

Poly(ethylene glycol)-poly(vinyl alcohol)-adamantanate: synthesis and stimuli-responsive micelle properties.

Project description:A pH-sensitive amphiphilic polymer based on poly(vinyl alcohol) (PVA), modified with poly(ethylene glycol) (PEG) and adamantane (Ad) pendant groups, has been synthesized and the self-assembly properties of this PEG-PVA-Ad construct investigated. PEG-PVA-Ad polymer forms micelles via self-assembly at concentrations as low as 26 mg L-1. These polymer micelles can be destroyed by low pH or the addition of ?-CD.

| S-EPMC6906925 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data