SPR-based fragment screening with neurotensin receptor 1 generates novel small molecule ligands

PLoS One. 2017 May 16;12(5):e0175842. doi: 10.1371/journal.pone.0175842. eCollection 2017.

Abstract

The neurotensin receptor 1 represents an important drug target involved in various diseases of the central nervous system. So far, the full exploitation of potential therapeutic activities has been compromised by the lack of compounds with favorable physicochemical and pharmacokinetic properties which efficiently penetrate the blood-brain barrier. Recent progress in the generation of stabilized variants of solubilized neurotensin receptor 1 and its subsequent purification and successful structure determination presents a solid starting point to apply the approach of fragment-based screening to extend the chemical space of known neurotensin receptor 1 ligands. In this report, surface plasmon resonance was used as primary method to screen 6369 compounds. Thereby 44 hits were identified and confirmed in competition as well as dose-response experiments. Furthermore, 4 out of 8 selected hits were validated using nuclear magnetic resonance spectroscopy as orthogonal biophysical method. Computational analysis of the compound structures, taking the known crystal structure of the endogenous peptide agonist into consideration, gave insight into the potential fragment-binding location and interactions and inspires chemistry efforts for further exploration of the fragments.

MeSH terms

  • Computer Simulation
  • Drug Discovery* / methods
  • Drug Evaluation, Preclinical
  • Humans
  • Kinetics
  • Ligands
  • Magnetic Resonance Spectroscopy
  • Models, Molecular
  • Molecular Conformation
  • Protein Binding
  • Protein Stability
  • Receptors, Neurotensin / agonists
  • Receptors, Neurotensin / antagonists & inhibitors
  • Receptors, Neurotensin / chemistry
  • Receptors, Neurotensin / metabolism*
  • Reproducibility of Results
  • Small Molecule Libraries*
  • Workflow

Substances

  • Ligands
  • Receptors, Neurotensin
  • Small Molecule Libraries
  • neurotensin type 1 receptor

Grants and funding

The project was conducted in collaboration between Roche and University of Zurich. The companies leadXpro and G7 Therapeutics were not involved in this project.