This is raw data for the publication “Host-guest Chemistry Meets Electrocatalysis: Cucurbit[6]uril on a Au Surface as Hybrid System in CO2 Reduction”. It includes All raw data for figures contained in the manuscript under the following DOI: 10.1021/acscatal.9b04221 Types of data/experiments: Animations/Schematics, Infrared Transmission spectroscopy, Fluorescence spectroscopy, Density Functional Theory computations, Molecular Dynamics computations, Surface-enhanced infrared spectroscopy, electrocatalysis with in-line gas chromatography, nuclear magnetic resonance spectroscopy, Quartz-crystal microbalance with dissipation measurements, X-Ray Photoelectron Spectroscopy
Supramolecular hyaluronic acid hydrogels formed via 2 : 1 homoternary complexes of coumarin and cucurbit[8]uril can reversibly toggle between physical and covalent states.
We demonstrate a supramolecular peptide separation approach by the selective immobilization of peptides bearing an N-terminal tryptophan onto a CB[8]-modified gold substrate, followed by electrochemical release. The CB[8]-stabilized heteroternary complexes were characterized by (1)H NMR, ESI-MS, UV/vis, and fluorescence spectroscopy and cyclic voltammetry. Micropatterned CB[8]-modified gold substrates were found to trap only the recognizable N-tryptophan-containing peptides from a peptide mixture that could be visualized as green peptide arrays under fluorescence microscopy. Subsequently, the bound peptides were released from the modified substrates by the controlled single-electron reduction of viologen. The fully reversible trap-and-release process was repeated for 13 cycles, and the cumulative release profile of the dye-peptide conjugate was monitored by fluorescence spectroscopy, indicating that no degradation occurred.
Abstract Genome-wide association studies (GWAS) have substantially enhanced the understanding of genetic influences on phenotypic outcomes; however, realizing their full potential requires an aggregate analysis of numerous studies. Here we represent the first comprehensive meta-analysis of urinary metabolite GWAS studies, aiming to consolidate existing data on metabolite-SNP associations, evaluate consistency across studies, and unravel novel genetic links. Following an extensive literature review and data collection through the EMBL-EBI GWAS Catalog, PubMed, and metabolomix.com, we employed a sample size-based meta-analytic approach to evaluate the significance of previously reported GWAS associations. Our results showed that 1226 SNPs are significantly associated with urinary metabolite levels, including 48 lead SNPs correlated with 14 analytes: alanine, 3-aminoisobutyrate, betaine, creatine, creatinine, formate, glycine, glycolate, histidine, 2-hydroxybutyrate, lysine, threonine, trimethylamine, and tyrosine. Notably, the results revealed three previously unknown associations: rs4594899 with tyrosine (P = 6.6 × 10 -9 , N = 5447), rs1755609 with glycine (P = 3.3 × 10 -10 , N = 5447), and rs79053399 with 3-aminoisobutyrate (P = 6.9 × 10 -10 , N = 4656). These findings underscore the potential of urinary metabolite GWAS meta-analyses in revealing novel genetic factors that may aid in the understanding of disease processes, and highlight the necessity for larger and more comprehensive future studies. Author summary In this extensive study, we’ve meta-analysed data from various genome-wide association studies to better understand the genetic determinants of urinary metabolite levels. These metabolites are small molecules found in urine that reflect our body’s biochemical activities and can indicate states of health or disease. By combining results from previous research, we’ve identified 48 significant independent associations between single nucleotide polymorphisms (SNPs) and the levels of 14 metabolites in urine. Among these, we highlight three novel SNP-metabolite associations that offer new insights into the genetic architecture underlying metabolite regulation. Our findings contribute to the growing body of evidence that demonstrates the value of large-scale genetic meta-analyses. The significant SNP-metabolite links uncovered may serve as biomarkers for complex biological processes and disease mechanisms. This work takes us a step closer to a more nuanced understanding of the genetic factors that influence metabolic pathways and holds promise for improving diagnostic and therapeutic strategies through precision medicine. However, the complexity of genetic contributions to metabolite variations calls for continued research, underscoring the need for larger and more comprehensive studies in the future.
Supramolecular building blocks, such as cucurbit[n]uril (CB[n])-based host-guest complexes, have been extensively studied at the nano- and microscale as adhesion promoters. Herein, we exploit a new class of CB[n]-threaded highly branched polyrotaxanes (HBP-CB[n]) as aqueous adhesives to macroscopically bond two wet surfaces, including biological tissue, through the formation of CB[8] heteroternary complexes. The dynamic nature of these complexes gives rise to adhesion with remarkable toughness, displaying recovery and reversible adhesion upon mechanical failure at the interface. Incorporation of functional guests, such as azobenzene moieties, allows for stimuli-activated on-demand adhesion/de-adhesion. Macroscopic interfacial adhesion through dynamic host-guest molecular recognition represents an innovative strategy for designing the next generation of functional interfaces, biomedical devices, tissue adhesives, and wound dressings.
There has been a growing interest in the field of supramol. chem. based on self-complementary multiple hydrogen-bonding motifs. Much of the chem. has centered around ureido-pyrimidinone (UPy) due to its relatively straight-forward synthesis and very high assocn. const., Kassoc, on the order of 107 to 108 M-1. Self-assembly of new architectures and materials with directionality, however, is limited with the UPy functionality alone, and requires complementary hydrogen binding motifs. Fortunately, bis-amido-naphthyridines (Napy) have demonstrated selective hetero-complexation with UPy moieties with dimerization consts., Kdim, ranging from 105 to 106 M-1. This work describes recent advances in the synthesis and supramol. chem. of several multi-functional mols. contg. both UPy and Napy groups. Coupling of the highly functional, UPy and Napy supramol. synthons is facilitated by the robust second-generation Grubbs ruthenium olefin metathesis catalyst. These bi-functional mols. enable the self-assembly of a variety of materials such as macrocycles and alternating co-polymers, as well as hyperbranched and star-shaped structures, all of which are highly concn. dependent.
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