Small molecules NMR
The contractile sheath of Klebsiella pneumoniae's Type VI Secretion System as a target for Virulence Blockers
Izabelle Oyamada dos Santos - @izaoyamada
Klebsiella pneumoniae is a Gram-negative bacterium known to cause hypervirulent and multidrug-resistant infections. The T6SS is a virulence mechanism that facilitates the secretion of effector proteins into target cells. VipA makes up the contractile sheath of this system. We optimized the conditions for determining the structure of VipA_CTD using NMR and performed fragment screening.
Probing the Molecular and Macroscopic Structure of Solid Solutions by Dynamic Nuclear Polarization (DNP) Enhanced 13C and 15N Solid-State NMR
Jiashan Mi - @JiashanMi
Crystallization is crucial for purifying pharmaceutical ingredients, but similar molecular structures can complicate separation. This study used dynamic nuclear polarization and 15N isotope enrichment to investigate solid solutions of salicylic acid and anthranilic acid. Solid-state NMR and DFT calculations showed homogeneous alloying, aiding purification strategy development and understanding of APIs.
Range and sensitivity of 17O nuclear spin-lattice relaxation as a probe of aqueous electrolyte dynamics
Chengtong Zhang - @zhang_chengtong
We provide insights into the behavior of aqueous solutions of alkali chlorides by combining 17O relaxation data with diffusion and viscosity data and contrast their behavior with 1H data. The 17O relaxation correlates well with viscosity data but not with diffusion data, while 1H relaxation correlates with neither.
Conformational Landscape of NADH and Ion-binding in Water/DMSO Mixtures via 31P NMR Spectroscopy
Jiaqi Lu - @Jiaqi_Lu22
Exploring NADH's conformational dynamics in water/DMSO mixtures through 31P NMR spectroscopy reveals solvent and ion-binding effects. This study highlights critical insights into NADH's structural flexibility and its implications for the advanced biophysical research and potential metabolic processes.
Journey into the essence of red beers with NMR metabolomics
Plamen Chorbadzhiev - @NMR_P_Ch_0359
This research is aimed at studying the chemical profile of 5 styles of Amber/Red beers. 1H NMR spectra were obtained and over 50 chemical compounds were identified and quantified, with further application of chemometric methods to successfully distinguish the styles.
6JFH coupling in the conformational analysis of fluorinated drugs
Cassia Chiari - @CassiaChiari
The forefront treatment of onychomycosis is topical therapy, however, there is a gap of knowledge on the conformational behaviour of these drugs in solution. Therefore, the present work aimed to investigate and compare efinaconazole (topical therapy) and voriconazole (oral therapy) using NMR and theoretical calculations in CDCl3, DMSO-d6 and D2O.
NORD-NOESY modified NMR of Deep Eutectic Solvents
Kelsey Marr - @kelsey_marr
Deep eutectic solvents (DES) are low-cost, no-waste mixtures made of hydrogen bond acceptors (HBA) and hydrogen bond donors (HBD). One of the most common DES is ethaline, 1:2 choline chloride to ethylene glycol. The aim of this work is to fully elucidate the hydrogen bond network structure by 2D NMR, specifically through Nuclear Overhauser spectroscopy (NOESY). Previous attempts for ethaline have been hindered by multiple effects, one of the most prominent being radiation dampening. We have successfully utilized a NO Radiation Dampening (NORD) pulse sequence modification to the NOESY sequence and obtained build up curves of NOE and of chemical exchange.
The Influence of Lidocaine Dimer Formation on Conformational Distribution: Insights from Quantum Chemistry and NMR
Konstantin Belov - @Konstantin94484
In our study, we investigated the conformer distributions of lidocaine under various isobaric and isothermal conditions. Utilizing quantum chemical calculations and NOESY spectroscopy, we found that trans-conformers, stabilized by intramolecular hydrogen bonds, predominate under specific conditions. These findings significantly influence the formation of lidocaine dimers.
Characterization of Flufenamic Acid Spatial Structure in scCO2 Based on 2D NOESY Data
Valentina Sobornova - @VSobornova7121
We analyzed the conformational equilibria of flufenamic acid in various media using 2D NOESY spectroscopy and quantum chemical calculations. Our results demonstrate that supercritical carbon dioxide (scCO2) is an effective medium for altering and controlling the conformational preferences of slightly soluble compounds.