Structural analysis and interactions

Molecules and their ways

Structural analysis

The importance of knowing the correct molecular structure goes without saying. In order to fully characterize your molecule we will employ NMR spectroscopy, high resolution mass spectrometry (HRMS), multiple stage mass spectrometry (MSn), vibrational spectroscopy, single crystal x-ray diffraction and molecular modelling. The services are:

  • Identification
  • Fragmentation studies by MSn and accurate mass measurements
  • Structure determination and synthesis of the isolated unknowns:
    • By-products
    • Impurities
    • Degradation products
    • Unexpected results of chemical reaction
  • Relative stereochemistry determination
  • Solution-state conformation
  • Single crystal X-ray diffraction

NMR screening for FBDD

If you are at the beginning of your drug discovery process or just looking for a fresh path forward, we can perform an NMR screen giving you a good starting point(s) for fragment-based drug discovery (FBDD):

  • Structure and integrity check in DMSO-d6 (optional) and buffered D2O
  • Fragment cocktailing
  • Primary or secondary NMR screen

Ligand-receptor interactions

If you already know the structure and your goal is to find out more about how your future drug molecule interacts with its target, we can provide the answer by combining in silico and experimental data in studies of small ligands interacting with macromolecules:

Output inspired by high data integrity standards

  • Tailored to satisfy the need for reliable information in the shortest time possible, our output can be:
  • Certificate of Analysis (CoA) in English
  • Full scientific report in English

Data sheets

  • 3D Structure of Macrocycles (view)
  • Macromolecule-Ligand Interactions
  • Isolation, Structure Analysis and Synthesis of Impurities, Degradation Products and Metabolites
  • Fragmentation studies by MSn and accurate mass measurements

Tools of the grade

  • All our spectrometers have a fully automated acquisition, processing and spectra archiving:
  • ESI-Q-ToF mass spectrometer (Agilent 65400)
  • Bruker Avance DPX300 NMR spectrometer
  • Bruker Avance AV400 NMR spectrometer
  • Bruker Avance DRX500 NMR spectrometer
  • Bruker Avance III 600 NMR spectrometer
  • Nicolet Magna – IR 760 spectrometer
  • Access to Oxford Diffraction Xcalibur CCD diffractometer