Conformational Equilibria of Bicalutamide: A Study Based on One-Dimensional Selective Nuclear Overhauser Effect Experiments

In this study, we conducted a comprehensive spectral analysis of the spatial structure of the anticancer drug compound bicalutamide, marketed under the trade name Casodex®, using a combination of one- and two-dimensional NMR spectroscopy methods in a deuterated dimethyl sulfoxide environment. The data from selective nuclear Overhauser effect experiments and quantum chemical calculations, performed within the framework of density functional theory, allowed us to quantitatively assess the conformer group fractions of the compound in deuterated dimethyl sulfoxide.