Halogen chemistry has been exploited by medicinal chemists for nearly 70 years. To date, halogens were regarded useful for optimization of so-called ADMET properties (the acronym stands for absorption, distribution, metabolism, excretion, toxicity) – they improve oral absorption and facilitate crossing biological barriers by prospective drugs, they are useful for filling small hydrophobic cavities present in many protein targets, and they prolong lifetime of the drug.
Left panel: the charge distribution around the bromobenzene molecule. The regions of negative electrostatic potential are in blue, positive regions in grey. The grey disc in the forefront represents the ?-hole. Right panel: the overlay of the predicted binding poses of K17 inhibitor of casein kinase 2 (PDB code 2OXY) with (red) and without (blue) explicit sigma-holes (ESH) and comparison with the crystal structure (grey).
Image: Agnieszka Bronowska / HITS
Dr. Peter Saueressig | idw
A Fluttering Accordion
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