High-Throughput Screening by Nuclear Magnetic Resonance (HTS by NMR) for the Identification of PPIs Antagonists

Curr Top Med Chem. 2015;15(20):2032-42. doi: 10.2174/1568026615666150519102459.

Abstract

In recent years the ever so complex field of drug discovery has embraced novel design strategies based on biophysical fragment screening (fragment-based drug design; FBDD) using nuclear magnetic resonance spectroscopy (NMR) and/or structure-guided approaches, most often using X-ray crystallography and computer modeling. Experience from recent years unveiled that these methods are more effective and less prone to artifacts compared to biochemical high-throughput screening (HTS) of large collection of compounds in designing protein inhibitors. Hence these strategies are increasingly becoming the most utilized in the modern pharmaceutical industry. Nonetheless, there is still an impending need to develop innovative and effective strategies to tackle other more challenging targets such as those involving protein-protein interactions (PPIs). While HTS strategies notoriously fail to identify viable hits against such targets, few successful examples of PPIs antagonists derived by FBDD strategies exist. Recently, we reported on a new strategy that combines some of the basic principles of fragment-based screening with combinatorial chemistry and NMR-based screening. The approach, termed HTS by NMR, combines the advantages of combinatorial chemistry and NMR-based screening to rapidly and unambiguously identify bona fide inhibitors of PPIs. This review will reiterate the critical aspects of the approach with examples of possible applications.

Publication types

  • Research Support, N.I.H., Extramural
  • Review

MeSH terms

  • Combinatorial Chemistry Techniques
  • Crystallography, X-Ray
  • Drug Discovery*
  • Ephrin-A5 / chemistry
  • High-Throughput Screening Assays
  • Humans
  • Ligands
  • Magnetic Resonance Spectroscopy
  • Models, Molecular
  • Myeloid Cell Leukemia Sequence 1 Protein / antagonists & inhibitors
  • Myeloid Cell Leukemia Sequence 1 Protein / chemistry*
  • Peptides / chemistry
  • Protein Binding
  • Protein Interaction Domains and Motifs
  • Protein Interaction Mapping
  • Receptor, EphA4 / antagonists & inhibitors
  • Receptor, EphA4 / chemistry*
  • Small Molecule Libraries / chemistry*
  • X-Linked Inhibitor of Apoptosis Protein / antagonists & inhibitors
  • X-Linked Inhibitor of Apoptosis Protein / chemistry*

Substances

  • Ephrin-A5
  • Ligands
  • MCL1 protein, human
  • Myeloid Cell Leukemia Sequence 1 Protein
  • Peptides
  • Small Molecule Libraries
  • X-Linked Inhibitor of Apoptosis Protein
  • XIAP protein, human
  • Receptor, EphA4