Multilayered Modelling of the Metallation of Biological Targets

The unique property of metals – the remarkable ability to modulate the electronic structure of both metal center and bound ligands – is the reason for their omnipresence in enzymes and in metal-coordinating biological factors. Modern metallodrug chemistry began with the serendipitous unveiling of the antitumour properties of cisplatin, followed by an avalanche of synthesized novel metallodrugs. The metallation of biological targets has then become a new paradigm in the field of bioinorganic chemistry, and a plethora of computational approaches have been developed and utilized to ease the detailed comprehension of its mechnisms with a focus on medical applications. Studies of the electronic …