Abstract
Pragmatic applications of 1H and 19F NMR-based activity assays in the teaching and research environments are described. NMR-based activity assays are a logical extension from prerequisite organic chemistry NMR analyses. Relationships between chemical structure and chemical shift, and between peak area and quantity, are extended to distinguish between substrate and product resonances and to determine their corresponding concentrations, respectively. The equilibrium constant for a reaction can be determined by integrating peak areas. The more intensive setting of undergraduate research provides an opportunity to introduce students to the practical aspects of these methods in the context of an antitrichomonal drug discovery project. NMR-based activity assays are being used to screen essential enzymes for inhibitors, determine IC50 values, weed out aggregation-based or otherwise false-positive inhibitors, and determine structure/activity relationships.