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Development of Reporter Tools for an Improved Understanding of Pharmacophore–Protein–Interaction

Final Report Summary - HALOPHORE (Development of Reporter Tools for an Improved Understanding of Pharmacophore–Protein–Interaction)

Approximately 50% of the compounds in present high throughput drug screens are halogenated, yet the role of the halogens in their bioactivity has not yet been elucidated. Halogen bonding has been proposed to have a potential to become a future tool for increased activity and selectivity of pharmaceutics. It is an electron density donation-based weak interaction that has so far almost exclusively been investigated in computational and crystallographic studies. It shows high similarities to hydrogen bonding; however, its applicability for molecular recognition processes long remained unappreciated and has not been thoroughly explored.
The main goals of this project are to develop halogenated reporter compounds and use them to achieve the first systematic description of halogen bonding in solution. These studies are expected to provide the basis of future applications of halogen bonding in solutions. Throughout the project halogenated, paramagnetic reporter compounds were prepared using solution-phase organic synthesis.