Synthesis, biological evaluation and computational studies of pyrazole derivatives as <i>Mycobacterium tuberculosis</i> CYP121A1 inhibitors

Abstract

F-NMR spectroscopy as an orthogonal strategy was used to evaluate ligand binding independent of perturbations at the haem. For imidazole and triazole compounds, perturbations were more intense than cYY indicating tighter binding and confirming that ligand coordination occurs in the substrate-binding pocket despite very modest changes in UV-vis absorbance, consistent with computational studies and the demonstrated potential anti-tuberculosis properties of these compounds.

Topics & Concepts