Drug Discovery through Nuclear Magnetic Resonance Spectroscopy: From Binding Epitopes and Ligand Screening to Conformational Analysis

Abstract

Nuclear magnetic resonance (NMR) methods at the Institute of Molecular Pharmacy (IMP) provide crucial information in several fundamental themes in drug discovery. Assignments of complex carbohydrates are obtained to a high degree of completion and accuracy, thereby accelerating their identity. Conformational analysis of ligands in their unbound state reveals to what extent the steric considerations, essential for minimizing entropy losses upon binding, are optimized. Small libraries of compounds are screened for their binding to receptors. Promising ligands are analyzed in the presence of their receptor to determine the geometric arrangements in the bound state, as well as the functional groups responsible for the observed binding.