Small Molecule NMR
Combining NMR and Computational Methods to Interrogate Rapamycin’s Mysterious Minor Conformer
Emily Crull - @ECrullPhD
Rapamycin is a natural product approved to facilitate organ transplantation and treat cancer. Existing in two interconverting species, the major conformer was shown to be the trans amide, while the minor was assumed to be the cis amide isomer. Using NMR and computational chemistry, we have revised this latter assignment.
Understanding Dynamic Exchange using Variable Field NMR
Jean-Paul Heeb - @jpheeb
We have been able to reliably chemical shift scale NMR spectra from 500 to 50 MHz for small molecule systems undergoing dynamic exchange (atropisomers). Using this, we can observe coalescence at lower temperatures, plot Eyring graphs and estimate activation parameters with smaller uncertainties than VTNMR alone.
NMR metabolomics to detect cancer cell
Sofia Mariasina and Kamil Aysin - @SMariasina and @Aysin_Kamil
We study new chromosomal rearrangements possibly causing lung cancer. We take human cell lines and reproduce in vitro mutations found in the tumors of cancer patients and test them for malignant transformation. Since cancer cells metabolism differs significantly from normal one we can use NMR metabolomics to detect malignancy
The molecular mechanism of vancomycin by ssNMR
Shadan Geshani - @ShGeshani
Vancomycin is a clinically-used glycopeptide antibiotic, used for the treatment of severe infections. Vancomycin kills bacteria by targeting cell wall precursors in the bacterial membrane, however, resistance mechanisms against this antibiotic have been widely known in pathogenic species. Molecular details of vancomycin’s action could only be studied in the absence of membranes. A better understanding of the molecular mechanism of vancomycin by ssNMR at atomic level will help to overcome this problem.
"Dark" phosphate no longer dark?
Jiaqi Lu - @Jiaqi_Lu22
Our research has unveiled the existence of hidden phosphate clusters, eluding spectroscopic detection. By manipulating solution conditions, notably pH, we expose their intricate behavior. Employing the power of chemical exchange saturation transfer, we discover new spectroscopic features, and provide further evidence for clustering. These results are important for studying phosphate function in the physiological environment.
NMR metabolomics multi-tissue study of the chronic low-dose exposure to a cocktail of Persistent Organic Pollutants
Covadonga Lucas-Torres - @covalucas
POPs deserve a particular attention among the chemical pollutants constituting the human exposome, since due to their lipophilic properties and resistance regarding the xenobiotic metabolism, they can bio-accumulate for long periods of time in adipose tissues. This innovative untargeted metabolomics study aims investigating the low-dose and chronic internal exposure to a cocktail of POPs, on multiple tissues known to accumulate these lipophilic compounds.
Hunting evidence of aggregation in ADP and the influence of ion binding
Kelsey Marr - @kelsey_marr
Magnesium is the most abundant divalent cation in the cell and essential to nearly every biochemical reaction involving adenosine triphosphate and its lower energy counterpart, adenosine diphosphate. This work has focused on using 31P and 1H NMR as a tool to understand chemical and molecular interactions between ADP and Mg for evidence of nucleotide aggregation either by self-association or influenced by cations.
simpleNMR: A tool for small molecule assignment
Eric Hughes - @EricHughesABC
simpleNMR is a python program that helps students and researchers to analyze NMR data for small molecule structure analysis. It uses an interactive graphical interface to represent the NMR information (HSQC, HMBC, COSY, integrals) over an image of the proposed molecular structure.
DOSY automation
Adolfo Botana - @botana
Diffusion-Ordered SpectroscopY is an NMR method that requires performing a number of steps to acquire a good quality dataset. Here we demonstrate an approach to automatically setup the experiment parameters by prediction the diffusion behaviour using the SEGWE equation and automatically evaluating the presence of convection.
NMR spectroscopy in the light of supercritical fluid technologies
Konstantin Belov - @SCFsci
Determination of the predominant conformation of small molecules of drug in solution is one of the fundamental tasks of modern pharmaceutical and physical chemistry. Our research group "Fluid State NMR" has proposed a number of technical and methodological ways to solve this problem in the supercritical fluid environment.
Chemical profiling of craft beers via NMR spectroscopy
Plamen Chorbadzhiev - @NMR_P_Ch_0359
Craft beer have been gaining popularity for the past years, yet their chemical profile is poorly studied. 1H NMR metabolomics is used to determine their main components, as well as to distinguish four styles of beer – lager, pale ale, Indian pale ale and stout.
NOESY Analysis of Choline Chloride-Based Deep Eutectic Solvents
Sarah Anderson - @sanderson9135
The initial goal of this research was to reproduce a NMR study by Delso et al. which evidenced the existence of a hydrogen bonding network. Each solvent contained choline-chloride, a hydrogen bond acceptor, and water. Previous studies provided a qualitative analysis, evidenced by the Nuclear Overhauser Effect. Through the analysis of nOe peak intensities with varied mixing time one may understand this network quantitatively.
Deuterium Relaxation as a Probe to investigate Conformational Analysis of Beta-lactoglobulin (β-lg)
Sakshi Bhagat - @sakszi
Being the most dynamic component of majority of biological processes solvent plays a crucial role in changing the protein's conformation in the system. The structural evolution of protein in various media, such as co-solvents, electrolytes, and others indicates existence of various intra- and intermolecular interactions that are responsible for maintaining protein stability. In the present study we focussed on the spin-lattice relaxation of deuterium nuclei present in co-solvents deciphering conformational changes in β-LG at variable concentration of co-solvent at a neutral pH. Β-LG is a milk protein with 162 Amino acids and is found abundantly in milk and is one the most extensively studied β-sheet protein. Presently, tri-fluorethanol (TFE) and Acetonitrile (ACN) are the two organic solvents under investigation. Spin-lattice relaxation rates of 2H nuclei can provide solitary insights into time dependent conformational fluctuation of β-LG from beta sheet to the α-helix structure.
Determination of the predominant conformation of Arbidol solvates in scCO2 by NMR
Eventova Varvara - @evarvara24
Crystalline forms of medicinal compounds in the form of crystalline solvates have increased solubility in water and can be used to improve therapeutic properties. When obtaining solvates, the choice of solvent is important. In this work, the predominant conformations of arbidol in scCO2+2% DMSO-d6 were determined by NMR and X-Ray methods. The results showed the promise of using scCO2 as an alternativevto organic solvents.
Exploring the Effect of Aerogel on Mefenamic Acid Structure and Properties
Valentina Sobornova - @VSobornova7121
The effect of mefenamic acid on the physicochemical and sorption properties of aerogel was studied. 1H and 13C MAS, T1-T2 RRCOSY and 1H-1H NOESY NMR experiments were carried out to study the conformational state of mefenamic acid and its effect on the aerogel structure. The results show that the group fraction of conformer groups of mefenamic acid changes by 53% in the presence of aerogel.
Partitioning of small molecules in biomolecular condensates
Julie Maibøll Buhl - @ll_buhl95024
The environment of biomolecular condensates, formed by LLPS, can be investigated using determined partitioning coefficients from a wide range of molecules. The time-zero 1H-13C HSQC was proposed and tested on a model system, where repetitions of the pulse sequence allows for correction of signal attenuation leading to precise quantification.