NMR Crystallography

Comparative and Comprehensive Study of Two Enantiomer Ofloxacin and Levofloxacin by NMR Crystallography

Manasi Ghosh - @ManasiGhosh20

The atomic-level structure and dynamics of two enantiomers, ofloxacin and levofloxacin, were studied through various solid-state NMR techniques. The investigation involved measuring the principal components of the chemical shift anisotropy (CSA) tensor, spatial proximity of 1H and 13C nuclei, and site-specific 13C spin-lattice relaxation time. Additionally, the correlation between biological activity and nuclear spin dynamics was established through these investigations. NMR crystallography approaches played a crucial role in the in-depth chemical analysis of antibiotics, which is essential for advanced drug design.

Using Machine Learning to Aid in NMR Crystallographic Refienements of Siliceous Zeolites

Maxwell Venetos - @MaxwellVenetos

By combining Si-29 2D J spectra with equivariant graph neural networks, we have developed a rapid structure refinement strategy for crystalline solids. We demonstrate the use of this strategy with the refinement of siliceous zeolite ZSM-12.

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.