Structural Basis of the Biomolecular Action of Paddlewheel- and N-Heterocyclic-Carbene-Based Antitumor Metallodrugs: A Computational Perspective

Metallodrugs are an essential component of the contemporary medicinal chemistry since they represent a crucial inventory of therapeutic agents against a myriad of cancers as well as viral, bacterial, and parasitic infections. Their unique features based on the presence of a metal center capable of transforming the electronic and steric features of its ligands incorporate the (possible) activation mechanisms, capability to multitarget, and the specific way of attacking a target via the ligand substitution mechanism. This minireview is dedicated to a short overview of the computational studies of paddlewheel- and N-heterocyclic-carbene-based antitumor metallodrugs with biomolecular targets, performed in our group. We particularly focus our attention on the structural features of the investigated systems, which present excellent examples highlighting the significance of incorporation of steric effects originating from metallodrug’s ligands as well as the impact of the surrounding milieu.