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3D Structure (Conformation) of Macrocycles

  • The goal of this study was to gain insight in the 3D structures and behaviour of the macrolactone ring found in natural products (macrolides)
  • The conformational study of selected macrolide aglycones was performed using single crystal X-ray crystallography to gain information about the solid state, while a combination of NMR spectroscopy and molecular modelling was employed to study the solution structures

Superposition of 3D solution and solid state structures of aglycones

  • Macrolide 3D shape is very important for positioning the molecule within the active site of the ribosome
  • Conformational analysis can be the source of valuable information in the rational design of new molecules with improved antibacterial activity
  • Comparison of the obtained crystal structures with their solution counterparts showed no significant differences between them, confirming the relative rigidity of the macrocyclic ring
  • In all three examples aglycones adopt energetically the more favoured folded-out conformation
  • The highest value of obtained compounds is in their building block potential – they are an excellent starting point for transformations at the C3 and C5 positions


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