Determination of the correlation between the structure and dynamics of deflazacort by solid state NMR measurements

Abstract

The correlation between the structure and dynamics of glucocorticoid deflazacort is determined by extracting principal elements of the chemical shift anisotropy (CSA) tensor at twenty-five crystallographically different carbon nuclei sites by a two-dimensional phase adjusted spinning sideband (2DPASS) cross-polarization (CP) magic angle spinning (MAS) solid-state nuclear magnetic resonance (SSNMR) experiment and ¹³C spin–lattice relaxation time by a Torchia CP experiment. The molecular correlation time at crystallographically different carbon sites is evaluated by bearing in mind that the hetero-nuclear dipole–dipole coupling and chemical shift anisotropy interactions play a dominant role in the spin–lattice relaxation mechanism for the ¹³C carbon nucleus. The structure and dynamics of deflazacort are correlated with the pharmacological activity of the drug. These types of investigations will facilitate to ascertain the correlation between the structure and dynamics of glucocorticoids, which is necessary to develop advanced medicine.