Computational Studies Unveiling the Mechanism of Action of Selected Pt-, Te-, Au-, Rh-, Ru-Based Drugs

Modern medicinal chemistry is unimaginable without the employment of metallodrugs, which form a crucial source of novel anticancer, antiviral, antibacterial, and antiparasitic agents. The wide variety of molecular geometries, availability of several oxidation states, redox properties are ascribable to the presence of a metal center that can be exploited in the design of bioactive metal scaffolds with various modes of action, different selectivities, and activation mechanisms. This minireview focuses on an abridged account of the computational studies of the mechanism of action of selected Pt-, Te-, Au-, Rh-, Ru-based drugs, carried out in our group. This account is specifically focused on how the molecular geometry and the reactivity with the biological milieu may influence the modus operandi of these metal scaffolds.